├── LICENSE ├── README.md ├── pose_prediction_rmsd_calculation ├── D3R_GC2_rmsd_calculation.py ├── example_submission_folder │ ├── APO1-FXR_1-1.mol │ ├── APO1-FXR_1-1.pdb │ ├── APO1-FXR_10-1.mol │ ├── APO1-FXR_10-1.pdb │ ├── APO1-FXR_11-1.pdb │ ├── APO1-FXR_12-1.mol │ ├── APO1-FXR_12-1.pdb │ ├── APO1-FXR_13-1.mol │ ├── APO1-FXR_13-1.pdb │ ├── APO1-FXR_14-1.mol │ ├── APO1-FXR_14-1.pdb │ ├── APO1-FXR_15-1.mol │ ├── APO1-FXR_15-1.pdb │ ├── APO1-FXR_16-1.mol │ ├── APO1-FXR_16-1.pdb │ ├── APO1-FXR_17-1.mol │ ├── APO1-FXR_17-1.pdb │ ├── APO1-FXR_18-1.mol │ ├── APO1-FXR_18-1.pdb │ ├── APO1-FXR_19-1.mol │ ├── APO1-FXR_19-1.pdb │ ├── APO1-FXR_2-1.mol │ ├── APO1-FXR_2-1.pdb │ ├── APO1-FXR_20-1.mol │ ├── APO1-FXR_20-1.pdb │ ├── APO1-FXR_21-1.mol │ ├── APO1-FXR_21-1.pdb │ ├── APO1-FXR_22-1.mol │ ├── APO1-FXR_22-1.pdb │ ├── APO1-FXR_23-1.mol │ ├── APO1-FXR_23-1.pdb │ ├── APO1-FXR_24-1.mol │ ├── APO1-FXR_24-1.pdb │ ├── APO1-FXR_25-1.mol │ ├── APO1-FXR_25-1.pdb │ ├── APO1-FXR_26-1.mol │ ├── APO1-FXR_26-1.pdb │ ├── APO1-FXR_27-1.mol │ ├── APO1-FXR_27-1.pdb │ ├── APO1-FXR_28-1.mol │ ├── APO1-FXR_28-1.pdb │ ├── APO1-FXR_29-1.mol │ ├── APO1-FXR_29-1.pdb │ ├── APO1-FXR_3-1.mol │ ├── APO1-FXR_3-1.pdb │ ├── APO1-FXR_30-1.mol │ ├── APO1-FXR_30-1.pdb │ ├── APO1-FXR_31-1.mol │ ├── APO1-FXR_31-1.pdb │ ├── APO1-FXR_32-1.mol │ ├── APO1-FXR_32-1.pdb │ ├── APO1-FXR_33-1.mol │ ├── APO1-FXR_33-1.pdb │ ├── APO1-FXR_34-1.mol │ ├── APO1-FXR_34-1.pdb │ ├── APO1-FXR_35-1.mol │ ├── APO1-FXR_35-1.pdb │ ├── APO1-FXR_36-1.mol │ ├── APO1-FXR_36-1.pdb │ ├── APO1-FXR_4-1.mol │ ├── APO1-FXR_4-1.pdb │ ├── APO1-FXR_5-1.mol │ ├── APO1-FXR_5-1.pdb │ ├── APO1-FXR_6-1.mol │ ├── APO1-FXR_6-1.pdb │ ├── APO1-FXR_7-1.mol │ ├── APO1-FXR_7-1.pdb │ ├── APO1-FXR_8-1.mol │ ├── APO1-FXR_8-1.pdb │ └── APO1-FXR_9-1.pdb ├── template_at_APO_position │ ├── FXR_1-A_ligand1.pdb │ ├── FXR_10-A_ligand1.pdb │ ├── FXR_11-A_ligand1.pdb │ ├── FXR_12-AA_ligand1.pdb │ ├── FXR_12-AB_ligand1.pdb │ ├── FXR_13-A_ligand1.pdb │ ├── FXR_13-C_ligand1.pdb │ ├── FXR_14-AA_ligand1.pdb │ ├── FXR_14-AB_ligand1.pdb │ ├── FXR_14-CA_ligand1.pdb │ ├── FXR_14-CB_ligand1.pdb │ ├── FXR_15-A_ligand1.pdb │ ├── FXR_16-A_ligand1.pdb │ ├── FXR_17-A_ligand1.pdb │ ├── FXR_17-C_ligand1.pdb │ ├── FXR_18-A_ligand1.pdb │ ├── FXR_19-A_ligand1.pdb │ ├── FXR_19-C_ligand1.pdb │ ├── FXR_2-A_ligand1.pdb │ ├── FXR_20-A_ligand1.pdb │ ├── FXR_20-C_ligand1.pdb │ ├── FXR_21-A_ligand1.pdb │ ├── FXR_21-C_ligand1.pdb │ ├── FXR_22-A_ligand1.pdb │ ├── FXR_22-C_ligand1.pdb │ ├── FXR_23-A_ligand1.pdb │ ├── FXR_24-A_ligand1.pdb │ ├── FXR_24-C_ligand1.pdb │ ├── FXR_25-A_ligand1.pdb │ ├── FXR_25-C_ligand1.pdb │ ├── FXR_26-A_ligand1.pdb │ ├── FXR_26-C_ligand1.pdb │ ├── FXR_27-A_ligand1.pdb │ ├── FXR_27-C_ligand1.pdb │ ├── FXR_28-A_ligand1.pdb │ ├── FXR_28-C_ligand1.pdb │ ├── FXR_29-A_ligand1.pdb │ ├── FXR_29-C_ligand1.pdb │ ├── FXR_3-A_ligand1.pdb │ ├── FXR_30-A_ligand1.pdb │ ├── FXR_30-C_ligand1.pdb │ ├── FXR_31-A_ligand1.pdb │ ├── FXR_31-C_ligand1.pdb │ ├── FXR_32-A_ligand1.pdb │ ├── FXR_32-C_ligand1.pdb │ ├── FXR_33-A_ligand1.pdb │ ├── FXR_34-A_ligand1.pdb │ ├── FXR_35-A_ligand1.pdb │ ├── FXR_35-C_ligand1.pdb │ ├── FXR_36-A_ligand1.pdb │ ├── FXR_36-C_ligand1.pdb │ ├── FXR_4-A_ligand1.pdb │ ├── FXR_5-A_ligand1.pdb │ ├── FXR_5-C_ligand1.pdb │ ├── FXR_6-AA_ligand1.pdb │ ├── FXR_6-AB_ligand1.pdb │ ├── FXR_6-CA_ligand1.pdb │ ├── FXR_6-CB_ligand1.pdb │ ├── FXR_7-AA_ligand1.pdb │ ├── FXR_7-AB_ligand1.pdb │ ├── FXR_7-C_ligand1.pdb │ ├── FXR_8-A_ligand1.pdb │ ├── FXR_8-C_ligand1.pdb │ ├── FXR_9-A_ligand1.pdb │ ├── FXR_9-C_ligand1.pdb │ ├── FXR_9-E_ligand1.pdb │ └── FXR_9-G_ligand1.pdb └── template_at_crystal_position │ ├── FXR_1-A.pdb │ ├── FXR_1-A_ligand1.pdb │ ├── FXR_10-A.pdb │ ├── FXR_10-A_ligand1.pdb │ ├── FXR_11-A.pdb │ ├── FXR_11-A_ligand1.pdb │ ├── FXR_12-AA.pdb │ ├── FXR_12-AA_ligand1.pdb │ ├── FXR_12-AB.pdb │ ├── FXR_12-AB_ligand1.pdb │ ├── FXR_13-A.pdb │ ├── FXR_13-A_ligand1.pdb │ ├── FXR_13-C.pdb │ ├── FXR_13-C_ligand1.pdb │ ├── FXR_14-AA.pdb │ ├── FXR_14-AA_ligand1.pdb │ ├── FXR_14-AB.pdb │ ├── FXR_14-AB_ligand1.pdb │ ├── FXR_14-CA.pdb │ ├── FXR_14-CA_ligand1.pdb │ ├── FXR_14-CB.pdb │ ├── FXR_14-CB_ligand1.pdb │ ├── FXR_15-A.pdb │ ├── FXR_15-A_ligand1.pdb │ ├── FXR_16-A.pdb │ ├── FXR_16-A_ligand1.pdb │ ├── FXR_17-A.pdb │ ├── FXR_17-A_ligand1.pdb │ ├── FXR_17-C.pdb │ ├── FXR_17-C_ligand1.pdb │ ├── FXR_18-A.pdb │ ├── FXR_18-A_ligand1.pdb │ ├── FXR_19-A.pdb │ ├── FXR_19-A_ligand1.pdb │ ├── FXR_19-C.pdb │ ├── FXR_19-C_ligand1.pdb │ ├── FXR_2-A.pdb │ ├── FXR_2-A_ligand1.pdb │ ├── FXR_20-A.pdb │ ├── FXR_20-A_ligand1.pdb │ ├── FXR_20-C.pdb │ ├── FXR_20-C_ligand1.pdb │ ├── FXR_21-A.pdb │ ├── FXR_21-A_ligand1.pdb │ ├── FXR_21-C.pdb │ ├── FXR_21-C_ligand1.pdb │ ├── FXR_22-A.pdb │ ├── FXR_22-A_ligand1.pdb │ ├── FXR_22-C.pdb │ ├── FXR_22-C_ligand1.pdb │ ├── FXR_23-A.pdb │ ├── FXR_23-A_ligand1.pdb │ ├── FXR_24-A.pdb │ ├── FXR_24-A_ligand1.pdb │ ├── FXR_24-C.pdb │ ├── FXR_24-C_ligand1.pdb │ ├── FXR_25-A.pdb │ ├── FXR_25-A_ligand1.pdb │ ├── FXR_25-C.pdb │ ├── FXR_25-C_ligand1.pdb │ ├── FXR_26-A.pdb │ ├── FXR_26-A_ligand1.pdb │ ├── FXR_26-C.pdb │ ├── FXR_26-C_ligand1.pdb │ ├── FXR_27-A.pdb │ ├── FXR_27-A_ligand1.pdb │ ├── FXR_27-C.pdb │ ├── FXR_27-C_ligand1.pdb │ ├── FXR_28-A.pdb │ ├── FXR_28-A_ligand1.pdb │ ├── FXR_28-C.pdb │ ├── FXR_28-C_ligand1.pdb │ ├── FXR_29-A.pdb │ ├── FXR_29-A_ligand1.pdb │ ├── FXR_29-C.pdb │ ├── FXR_29-C_ligand1.pdb │ ├── FXR_3-A.pdb │ ├── FXR_3-A_ligand1.pdb │ ├── FXR_30-A.pdb │ ├── FXR_30-A_ligand1.pdb │ ├── FXR_30-C.pdb │ ├── FXR_30-C_ligand1.pdb │ ├── FXR_31-A.pdb │ ├── FXR_31-A_ligand1.pdb │ ├── FXR_31-C.pdb │ ├── FXR_31-C_ligand1.pdb │ ├── FXR_32-A.pdb │ ├── FXR_32-A_ligand1.pdb │ ├── FXR_32-C.pdb │ ├── FXR_32-C_ligand1.pdb │ ├── FXR_33-A.pdb │ ├── FXR_33-A_ligand1.pdb │ ├── FXR_34-A.pdb │ ├── FXR_34-A_ligand1.pdb │ ├── FXR_35-A.pdb │ ├── FXR_35-A_ligand1.pdb │ ├── FXR_35-C.pdb │ ├── FXR_35-C_ligand1.pdb │ ├── FXR_36-A.pdb │ ├── FXR_36-A_ligand1.pdb │ ├── FXR_36-C.pdb │ ├── FXR_36-C_ligand1.pdb │ ├── FXR_4-A.pdb │ ├── FXR_4-A_ligand1.pdb │ ├── FXR_5-A.pdb │ ├── FXR_5-A_ligand1.pdb │ ├── FXR_5-C.pdb │ ├── FXR_5-C_ligand1.pdb │ ├── FXR_6-AA.pdb │ ├── FXR_6-AA_ligand1.pdb │ ├── FXR_6-AB.pdb │ ├── FXR_6-AB_ligand1.pdb │ ├── FXR_6-CA.pdb │ ├── FXR_6-CA_ligand1.pdb │ ├── FXR_6-CB.pdb │ ├── FXR_6-CB_ligand1.pdb │ ├── FXR_7-AA.pdb │ ├── FXR_7-AA_ligand1.pdb │ ├── FXR_7-AB.pdb │ ├── FXR_7-AB_ligand1.pdb │ ├── FXR_7-C.pdb │ ├── FXR_7-C_ligand1.pdb │ ├── FXR_8-A.pdb │ ├── FXR_8-A_ligand1.pdb │ ├── FXR_8-C.pdb │ ├── FXR_8-C_ligand1.pdb │ ├── FXR_9-A.pdb │ ├── FXR_9-A_ligand1.pdb │ ├── FXR_9-C.pdb │ ├── FXR_9-C_ligand1.pdb │ ├── FXR_9-E.pdb │ ├── FXR_9-E_ligand1.pdb │ ├── FXR_9-G.pdb │ └── FXR_9-G_ligand1.pdb └── ranking_calculations ├── D3R_GC2_ranking_calculation.py ├── example_free_energy_submission_folder └── FreeEnergies.csv ├── example_scoring_submission_folder └── LigandScores.csv └── experimental_data ├── experimental_affinity.csv └── experimental_uncertainty.csv /LICENSE: -------------------------------------------------------------------------------- 1 | Copyright   2017   The Regents of the University of California 2 | All Rights Reserved 3 | 4 | 5 | Permission to copy, modify and distribute any part of this D3R_GC2_evaluation for educational, research and non-profit purposes, without fee, and without a written agreement is hereby granted, provided that the above copyright notice, this paragraph and the following three paragraphs appear in all copies. 6 | 7 | Those desiring to incorporate this D3R_GC2_evaluation into commercial products or use for commercial purposes should contact the Technology Transfer Office, University of California, San Diego, 9500 Gilman Drive, Mail Code 0910, La Jolla, CA 92093-0910, Ph: (858) 534-5815, FAX: (858) 534-7345, E-MAIL:invent@ucsd.edu. 8 | 9 | IN NO EVENT SHALL THE UNIVERSITY OF CALIFORNIA BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS, ARISING OUT OF THE USE OF THIS D3R_GC2_evaluation, EVEN IF THE UNIVERSITY OF CALIFORNIA HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 10 | 11 | THE D3R_GC2_evaluation PROVIDED HEREIN IS ON AN "AS IS" BASIS, AND THE UNIVERSITY OF CALIFORNIA HAS NO OBLIGATION TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR MODIFICATIONS.  THE UNIVERSITY OF CALIFORNIA MAKES NO REPRESENTATIONS AND EXTENDS NO WARRANTIES OF ANY KIND, EITHER IMPLIED OR EXPRESS, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE, OR THAT THE USE OF THE D3R_GC2_evaluation WILL NOT INFRINGE ANY PATENT, TRADEMARK OR OTHER RIGHTS. 12 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | [license]: https://github.com/drugdata/D3R_GC2_evaluation/blob/master/LICENSE 2 | 3 | # D3R_GC2_evaluation 4 | 5 | [![DOI](https://zenodo.org/badge/85742402.svg)](https://zenodo.org/badge/latestdoi/85742402) 6 | 7 | Python based scripts for D3R grand challenge 2 analysis. 8 | For more infomation about the challenge, please visit https://drugdesigndata.org 9 | 10 | 1, pose prediction: 11 | The script D3R_GC2_rmsd_calculation.py under folder pose_prediction_rmsd_calculation calculate the RMSDs between submitted ligand and answsers. 12 | Please check out the usage information by python D3R_GC2_rmsd_calculation.py -h 13 | 2, scoring and free energy predictions: 14 | The script D3R_GC2_ranking_calculation.py under folder ranking_calculations calculate the ranking related statistics: Kendall's Tau, Spearman's rho for both scoring and free energy submissions, and Pearson's R, RMSE for free energy submissions only. 15 | Please check out the usage information by python D3R_GC2_ranking_calculation.py -h 16 | 17 | The RMSD calculation uses similar code to what has been used in the D3R Grand Challenge 2015 and the SAMPL4 blind challenge. The author thanks for the useful advices from Dr. David Mobley in UC Irvine. 18 | 19 | ### License 20 | 21 | [License][license] 22 | 23 | Please feel free to contact drugdesigndata@gmail.com if you have any questions. 24 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_1-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C32 LIG L 1 47.121 10.561 5.284 1.00 31.41 C 6 | HETATM 2 O25 LIG L 1 46.911 11.819 4.735 1.00 30.22 O 7 | HETATM 3 C13 LIG L 1 45.744 12.046 4.099 1.00 28.54 C 8 | HETATM 4 C16 LIG L 1 44.668 11.176 4.099 1.00 26.73 C 9 | HETATM 5 C14 LIG L 1 43.519 11.503 3.435 1.00 27.77 C 10 | HETATM 6 C4 LIG L 1 43.403 12.706 2.747 1.00 32.48 C 11 | HETATM 7 C6 LIG L 1 44.480 13.585 2.717 1.00 28.21 C 12 | HETATM 8 C12 LIG L 1 45.654 13.269 3.408 1.00 27.82 C 13 | HETATM 9 O21 LIG L 1 46.790 14.078 3.465 1.00 28.23 O 14 | HETATM 10 C31 LIG L 1 46.598 15.480 3.474 1.00 27.07 C 15 | HETATM 11 N2 LIG L 1 42.145 13.019 2.074 1.00 35.66 N 16 | HETATM 12 C3 LIG L 1 41.798 12.195 0.968 1.00 29.60 C 17 | HETATM 13 C5 LIG L 1 42.375 12.359 -0.406 1.00 28.10 C 18 | HETATM 14 O15 LIG L 1 42.308 11.412 -1.186 1.00 27.32 O 19 | HETATM 15 N8 LIG L 1 42.931 13.530 -0.734 1.00 25.02 N 20 | HETATM 16 C11 LIG L 1 43.399 13.819 -2.066 1.00 25.14 C 21 | HETATM 17 C19 LIG L 1 44.913 13.734 -2.163 1.00 27.63 C 22 | HETATM 18 C26 LIG L 1 45.600 14.869 -1.399 1.00 25.15 C 23 | HETATM 19 C27 LIG L 1 45.386 12.433 -1.683 1.00 30.62 C 24 | HETATM 20 C20 LIG L 1 42.771 15.144 -2.499 1.00 24.70 C 25 | HETATM 21 C28 LIG L 1 41.241 15.068 -2.412 1.00 24.92 C 26 | HETATM 22 C29 LIG L 1 43.163 15.516 -3.852 1.00 26.72 C 27 | HETATM 23 S1 LIG L 1 40.847 14.016 2.816 1.00 45.34 S 28 | HETATM 24 O9 LIG L 1 41.466 14.943 3.699 1.00 50.03 O 29 | HETATM 25 O10 LIG L 1 40.032 14.492 1.737 1.00 44.64 O 30 | HETATM 26 C7 LIG L 1 39.893 12.885 3.798 1.00 40.16 C 31 | HETATM 27 C17 LIG L 1 40.046 12.878 5.173 1.00 38.92 C 32 | HETATM 28 C23 LIG L 1 39.374 11.945 5.934 1.00 38.39 C 33 | HETATM 29 C24 LIG L 1 38.532 11.020 5.350 1.00 34.15 C 34 | HETATM 30 C30 LIG L 1 37.786 10.020 6.198 1.00 35.09 C 35 | HETATM 31 C22 LIG L 1 38.431 11.012 3.973 1.00 36.16 C 36 | HETATM 32 C18 LIG L 1 39.093 11.938 3.188 1.00 35.73 C 37 | CONECT 1 2 38 | CONECT 2 3 1 39 | CONECT 3 8 2 4 40 | CONECT 4 3 5 41 | CONECT 5 6 4 42 | CONECT 6 5 7 11 43 | CONECT 7 8 6 44 | CONECT 8 7 9 3 45 | CONECT 9 8 10 46 | CONECT 10 9 47 | CONECT 11 12 6 23 48 | CONECT 12 11 13 49 | CONECT 13 12 14 15 50 | CONECT 14 13 51 | CONECT 15 16 13 52 | CONECT 16 15 17 20 53 | CONECT 17 16 19 18 54 | CONECT 18 17 55 | CONECT 19 17 56 | CONECT 20 16 21 22 57 | CONECT 21 20 58 | CONECT 22 20 59 | CONECT 23 26 11 25 24 60 | CONECT 24 23 61 | CONECT 25 23 62 | CONECT 26 27 32 23 63 | CONECT 27 28 26 64 | CONECT 28 27 29 65 | CONECT 29 31 28 30 66 | CONECT 30 29 67 | CONECT 31 32 29 68 | CONECT 32 31 26 69 | END 70 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_10-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O31 LIG L 1 36.159 21.203 -1.445 1.00 74.92 O 6 | HETATM 2 C12 LIG L 1 36.786 20.876 -0.442 1.00 63.95 C 7 | HETATM 3 O24 LIG L 1 37.147 21.719 0.492 1.00 62.93 O 8 | HETATM 4 C21 LIG L 1 37.218 19.468 -0.214 1.00 89.31 C 9 | HETATM 5 C26 LIG L 1 36.651 18.417 -0.931 1.00 62.25 C 10 | HETATM 6 C32 LIG L 1 37.071 17.117 -0.718 1.00 60.09 C 11 | HETATM 7 C29 LIG L 1 38.108 16.830 0.158 1.00 56.92 C 12 | HETATM 8 C13 LIG L 1 38.417 15.382 0.417 1.00 56.42 C 13 | HETATM 9 N2 LIG L 1 39.772 14.842 0.607 1.00 57.12 N 14 | HETATM 10 C3 LIG L 1 40.151 14.333 1.817 1.00 59.46 C 15 | HETATM 11 O17 LIG L 1 39.563 14.527 2.868 1.00 56.73 O 16 | HETATM 12 C4 LIG L 1 41.433 13.502 1.632 1.00 64.25 C 17 | HETATM 13 C10 LIG L 1 41.133 11.988 1.813 1.00 63.41 C 18 | HETATM 14 C20 LIG L 1 40.926 11.570 3.255 1.00 62.11 C 19 | HETATM 15 N8 LIG L 1 42.120 12.004 4.001 1.00 77.03 N 20 | HETATM 16 C19 LIG L 1 42.307 13.466 4.029 1.00 67.67 C 21 | HETATM 17 C9 LIG L 1 42.540 13.961 2.612 1.00 65.45 C 22 | HETATM 18 S1 LIG L 1 42.785 11.063 5.156 1.00 92.27 S 23 | HETATM 19 O14 LIG L 1 44.188 11.030 4.885 1.00 72.68 O 24 | HETATM 20 O15 LIG L 1 42.074 9.821 5.177 1.00 86.36 O 25 | HETATM 21 C7 LIG L 1 42.538 11.755 6.729 1.00 90.03 C 26 | HETATM 22 C22 LIG L 1 43.323 12.722 7.297 1.00100.33 C 27 | HETATM 23 C25 LIG L 1 42.867 13.077 8.595 1.00 98.58 C 28 | HETATM 24 C23 LIG L 1 41.778 12.371 8.965 1.00 99.96 C 29 | HETATM 25 S11 LIG L 1 41.254 11.274 7.756 1.00102.24 S 30 | HETATM 26 C5 LIG L 1 41.702 13.676 0.165 1.00 67.44 C 31 | HETATM 27 C18 LIG L 1 42.695 13.126 -0.644 1.00 73.93 C 32 | HETATM 28 C28 LIG L 1 42.627 13.350 -2.006 1.00142.96 C 33 | HETATM 29 BR34 LIG L 1 44.003 12.618 -3.105 1.00158.95 Br 34 | HETATM 30 C30 LIG L 1 41.586 14.070 -2.579 1.00 87.44 C 35 | HETATM 31 C16 LIG L 1 40.572 14.601 -1.787 1.00 71.69 C 36 | HETATM 32 C6 LIG L 1 40.624 14.390 -0.411 1.00 66.30 C 37 | HETATM 33 C33 LIG L 1 38.621 17.865 0.925 1.00 60.26 C 38 | HETATM 34 C27 LIG L 1 38.210 19.174 0.720 1.00 55.72 C 39 | CONECT 1 2 40 | CONECT 2 3 1 4 41 | CONECT 3 2 42 | CONECT 4 2 5 34 43 | CONECT 5 4 6 44 | CONECT 6 5 7 45 | CONECT 7 8 33 6 46 | CONECT 8 9 7 47 | CONECT 9 8 10 32 48 | CONECT 10 9 12 11 49 | CONECT 11 10 50 | CONECT 12 13 10 17 26 51 | CONECT 13 12 14 52 | CONECT 14 13 15 53 | CONECT 15 16 14 18 54 | CONECT 16 17 15 55 | CONECT 17 16 12 56 | CONECT 18 21 15 19 20 57 | CONECT 19 18 58 | CONECT 20 18 59 | CONECT 21 22 25 18 60 | CONECT 22 23 21 61 | CONECT 23 22 24 62 | CONECT 24 23 25 63 | CONECT 25 24 21 64 | CONECT 26 27 12 32 65 | CONECT 27 26 28 66 | CONECT 28 29 27 30 67 | CONECT 29 28 68 | CONECT 30 31 28 69 | CONECT 31 30 32 70 | CONECT 32 31 26 9 71 | CONECT 33 34 7 72 | CONECT 34 4 33 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_12-AA_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O28 LIG L 1 37.171 21.538 0.635 1.00 26.85 O 6 | HETATM 2 C11 LIG L 1 36.842 20.758 -0.213 1.00 33.06 C 7 | HETATM 3 O22 LIG L 1 36.088 21.067 -1.285 1.00 28.49 O 8 | HETATM 4 C21 LIG L 1 37.243 19.348 -0.054 1.00 33.23 C 9 | HETATM 5 C23 LIG L 1 38.260 19.017 0.836 1.00 34.20 C 10 | HETATM 6 C32 LIG L 1 38.615 17.696 1.028 1.00 38.40 C 11 | HETATM 7 C26 LIG L 1 38.050 16.704 0.266 1.00 33.42 C 12 | HETATM 8 C14 LIG L 1 38.313 15.289 0.490 1.00 32.39 C 13 | HETATM 9 N2 LIG L 1 39.624 14.761 0.774 1.00 33.86 N 14 | HETATM 10 C3 LIG L 1 39.941 14.237 1.971 1.00 33.48 C 15 | HETATM 11 O16 LIG L 1 39.360 14.447 3.019 1.00 33.28 O 16 | HETATM 12 C4 LIG L 1 41.213 13.439 1.810 1.00 36.95 C 17 | HETATM 13 C10 LIG L 1 40.894 11.938 2.142 1.00 40.51 C 18 | HETATM 14 C20 LIG L 1 41.151 11.534 3.550 1.00 45.67 C 19 | HETATM 15 N8 LIG L 1 42.422 12.127 3.949 0.50 51.12 N 20 | HETATM 16 C19 LIG L 1 42.342 13.579 4.032 1.00 45.50 C 21 | HETATM 17 C9 LIG L 1 42.327 14.093 2.644 1.00 39.07 C 22 | HETATM 18 S1 LIG L 1 43.483 11.272 4.830 0.50 62.33 S 23 | HETATM 19 O12 LIG L 1 44.624 12.096 5.063 0.50 68.49 O 24 | HETATM 20 O13 LIG L 1 43.637 10.002 4.196 0.50 68.70 O 25 | HETATM 21 C7 LIG L 1 42.557 11.123 6.309 0.50 63.69 C 26 | HETATM 22 C30 LIG L 1 42.373 12.284 7.042 0.50 61.22 C 27 | HETATM 23 C35 LIG L 1 41.652 12.248 8.214 0.50 68.27 C 28 | HETATM 24 C36 LIG L 1 41.088 11.070 8.644 0.50 73.56 C 29 | HETATM 25 C34 LIG L 1 41.235 9.908 7.903 0.50 74.23 C 30 | HETATM 26 C18 LIG L 1 41.957 9.940 6.730 0.50 70.31 C 31 | HETATM 27 CL29 LIG L 1 42.133 8.474 5.834 0.50 72.36 Cl 32 | HETATM 28 C5 LIG L 1 41.497 13.560 0.394 1.00 35.86 C 33 | HETATM 29 C17 LIG L 1 42.479 12.976 -0.348 1.00 30.20 C 34 | HETATM 30 C25 LIG L 1 42.487 13.187 -1.677 1.00 39.25 C 35 | HETATM 31 BR33 LIG L 1 43.856 12.322 -2.714 1.00 61.41 Br 36 | HETATM 32 C27 LIG L 1 41.502 13.924 -2.316 1.00 38.61 C 37 | HETATM 33 C15 LIG L 1 40.491 14.507 -1.570 1.00 34.43 C 38 | HETATM 34 C6 LIG L 1 40.505 14.307 -0.204 1.00 35.32 C 39 | HETATM 35 C31 LIG L 1 37.007 17.030 -0.583 1.00 36.13 C 40 | HETATM 36 C24 LIG L 1 36.630 18.336 -0.773 1.00 35.96 C 41 | CONECT 1 2 42 | CONECT 2 3 1 4 43 | CONECT 3 2 44 | CONECT 4 2 5 36 45 | CONECT 5 4 6 46 | CONECT 6 5 7 47 | CONECT 7 8 6 35 48 | CONECT 8 9 7 49 | CONECT 9 8 10 34 50 | CONECT 10 9 12 11 51 | CONECT 11 10 52 | CONECT 12 13 10 17 28 53 | CONECT 13 12 14 54 | CONECT 14 13 15 55 | CONECT 15 16 14 18 56 | CONECT 16 17 15 57 | CONECT 17 16 12 58 | CONECT 18 21 15 19 20 59 | CONECT 19 18 60 | CONECT 20 18 61 | CONECT 21 26 22 18 62 | CONECT 22 21 23 63 | CONECT 23 22 24 64 | CONECT 24 25 23 65 | CONECT 25 26 24 66 | CONECT 26 21 25 27 67 | CONECT 27 26 68 | CONECT 28 29 12 34 69 | CONECT 29 30 28 70 | CONECT 30 31 29 32 71 | CONECT 31 30 72 | CONECT 32 33 30 73 | CONECT 33 32 34 74 | CONECT 34 33 28 9 75 | CONECT 35 36 7 76 | CONECT 36 4 35 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_15-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F20 LIG L 1 44.123 10.612 7.396 1.00 62.76 F 6 | HETATM 2 C16 LIG L 1 43.898 11.838 7.963 1.00 64.36 C 7 | HETATM 3 C24 LIG L 1 44.929 12.460 8.629 1.00 58.87 C 8 | HETATM 4 C30 LIG L 1 44.693 13.700 9.208 1.00 57.99 C 9 | HETATM 5 C29 LIG L 1 43.444 14.285 9.117 1.00 54.43 C 10 | HETATM 6 C21 LIG L 1 42.414 13.654 8.430 1.00 55.15 C 11 | HETATM 7 C6 LIG L 1 42.651 12.428 7.817 1.00 53.76 C 12 | HETATM 8 S1 LIG L 1 41.321 11.644 6.977 1.00 52.94 S 13 | HETATM 9 O11 LIG L 1 40.216 12.553 6.985 1.00 57.49 O 14 | HETATM 10 O12 LIG L 1 41.143 10.331 7.507 1.00 56.54 O 15 | HETATM 11 N5 LIG L 1 41.747 11.451 5.412 1.00 47.20 N 16 | HETATM 12 C15 LIG L 1 42.784 10.446 5.091 1.00 51.50 C 17 | HETATM 13 C17 LIG L 1 42.548 9.876 3.737 1.00 48.57 C 18 | HETATM 14 C7 LIG L 1 42.590 10.975 2.747 1.00 42.48 C 19 | HETATM 15 C8 LIG L 1 42.952 10.977 1.489 1.00 40.14 C 20 | HETATM 16 C4 LIG L 1 42.804 12.302 0.961 1.00 36.69 C 21 | HETATM 17 C10 LIG L 1 42.962 12.810 -0.397 1.00 34.24 C 22 | HETATM 18 O18 LIG L 1 43.093 14.006 -0.607 1.00 42.96 O 23 | HETATM 19 N14 LIG L 1 42.845 11.891 -1.385 1.00 40.68 N 24 | HETATM 20 C19 LIG L 1 42.873 12.232 -2.801 1.00 41.25 C 25 | HETATM 21 C23 LIG L 1 44.224 12.332 -3.495 1.00 43.61 C 26 | HETATM 22 C27 LIG L 1 45.315 11.560 -3.097 1.00 45.21 C 27 | HETATM 23 C33 LIG L 1 46.538 11.676 -3.752 1.00 39.36 C 28 | HETATM 24 C35 LIG L 1 46.678 12.538 -4.823 1.00 44.01 C 29 | HETATM 25 C34 LIG L 1 45.600 13.297 -5.237 1.00 44.79 C 30 | HETATM 26 C28 LIG L 1 44.378 13.192 -4.576 1.00 42.27 C 31 | HETATM 27 N2 LIG L 1 42.350 13.113 1.999 1.00 34.30 N 32 | HETATM 28 C13 LIG L 1 41.957 14.523 2.044 1.00 35.54 C 33 | HETATM 29 C22 LIG L 1 40.486 14.696 1.674 1.00 42.39 C 34 | HETATM 30 C25 LIG L 1 40.066 14.743 0.344 1.00 48.16 C 35 | HETATM 31 C31 LIG L 1 38.711 14.903 0.031 1.00 50.07 C 36 | HETATM 32 C36 LIG L 1 37.781 14.993 1.033 1.00 48.21 C 37 | HETATM 33 C32 LIG L 1 38.196 14.954 2.364 1.00 40.94 C 38 | HETATM 34 C26 LIG L 1 39.522 14.791 2.669 1.00 38.57 C 39 | HETATM 35 C3 LIG L 1 42.187 12.251 3.141 1.00 37.23 C 40 | HETATM 36 C9 LIG L 1 41.743 12.649 4.516 1.00 39.36 C 41 | CONECT 1 2 42 | CONECT 2 1 3 7 43 | CONECT 3 2 4 44 | CONECT 4 3 5 45 | CONECT 5 6 4 46 | CONECT 6 5 7 47 | CONECT 7 2 6 8 48 | CONECT 8 7 11 9 10 49 | CONECT 9 8 50 | CONECT 10 8 51 | CONECT 11 12 36 8 52 | CONECT 12 11 13 53 | CONECT 13 12 14 54 | CONECT 14 13 35 15 55 | CONECT 15 16 14 56 | CONECT 16 17 27 15 57 | CONECT 17 19 16 18 58 | CONECT 18 17 59 | CONECT 19 17 20 60 | CONECT 20 21 19 61 | CONECT 21 20 26 22 62 | CONECT 22 21 23 63 | CONECT 23 22 24 64 | CONECT 24 23 25 65 | CONECT 25 26 24 66 | CONECT 26 21 25 67 | CONECT 27 28 35 16 68 | CONECT 28 27 29 69 | CONECT 29 28 30 34 70 | CONECT 30 29 31 71 | CONECT 31 30 32 72 | CONECT 32 31 33 73 | CONECT 33 34 32 74 | CONECT 34 29 33 75 | CONECT 35 14 27 36 76 | CONECT 36 35 11 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_16-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C28 LIG L 1 39.508 16.234 0.458 1.00 50.94 C 6 | HETATM 2 C27 LIG L 1 38.845 15.087 1.181 1.00 45.02 C 7 | HETATM 3 C29 LIG L 1 37.647 14.565 0.409 1.00 53.97 C 8 | HETATM 4 N26 LIG L 1 39.824 14.013 1.356 1.00 48.50 N 9 | HETATM 5 C24 LIG L 1 40.697 14.011 2.384 1.00 56.56 C 10 | HETATM 6 O25 LIG L 1 40.707 14.840 3.297 1.00 53.39 O 11 | HETATM 7 N5 LIG L 1 41.656 12.933 2.416 1.00 49.82 N 12 | HETATM 8 C1 LIG L 1 41.949 12.235 3.575 1.00 50.62 C 13 | HETATM 9 C9 LIG L 1 41.299 12.452 4.889 1.00 54.69 C 14 | HETATM 10 N6 LIG L 1 41.786 11.455 5.876 1.00 56.76 N 15 | HETATM 11 C7 LIG L 1 42.363 10.187 5.354 1.00 58.54 C 16 | HETATM 12 C8 LIG L 1 43.469 10.432 4.342 1.00 56.09 C 17 | HETATM 13 C2 LIG L 1 42.916 11.325 3.281 1.00 56.65 C 18 | HETATM 14 C3 LIG L 1 43.275 11.485 1.923 1.00 55.32 C 19 | HETATM 15 C4 LIG L 1 42.562 12.454 1.416 1.00 51.93 C 20 | HETATM 16 C10 LIG L 1 42.572 12.923 0.039 1.00 50.29 C 21 | HETATM 17 C11 LIG L 1 42.470 14.271 -0.255 1.00 50.36 C 22 | HETATM 18 C12 LIG L 1 42.491 14.704 -1.570 1.00 56.86 C 23 | HETATM 19 C13 LIG L 1 42.649 13.801 -2.597 1.00 49.56 C 24 | HETATM 20 C14 LIG L 1 42.761 12.458 -2.314 1.00 56.16 C 25 | HETATM 21 C15 LIG L 1 42.726 12.015 -1.003 1.00 55.72 C 26 | HETATM 22 S16 LIG L 1 41.036 11.425 7.309 1.00 60.38 S 27 | HETATM 23 O17 LIG L 1 39.806 12.131 7.173 1.00 61.47 O 28 | HETATM 24 O18 LIG L 1 41.034 10.070 7.767 1.00 65.35 O 29 | HETATM 25 C19 LIG L 1 42.043 12.419 8.291 1.00 59.79 C 30 | HETATM 26 C20 LIG L 1 41.699 13.668 8.708 1.00 46.26 C 31 | HETATM 27 C21 LIG L 1 42.739 14.232 9.453 1.00 51.46 C 32 | HETATM 28 C22 LIG L 1 43.843 13.494 9.505 1.00 60.87 C 33 | HETATM 29 S23 LIG L 1 43.658 12.004 8.693 1.00 71.27 S 34 | CONECT 1 2 35 | CONECT 2 1 4 3 36 | CONECT 3 2 37 | CONECT 4 5 2 38 | CONECT 5 4 6 7 39 | CONECT 6 5 40 | CONECT 7 8 5 15 41 | CONECT 8 9 13 7 42 | CONECT 9 8 10 43 | CONECT 10 11 9 22 44 | CONECT 11 10 12 45 | CONECT 12 13 11 46 | CONECT 13 8 14 12 47 | CONECT 14 13 15 48 | CONECT 15 16 14 7 49 | CONECT 16 15 17 21 50 | CONECT 17 16 18 51 | CONECT 18 17 19 52 | CONECT 19 18 20 53 | CONECT 20 19 21 54 | CONECT 21 16 20 55 | CONECT 22 25 10 23 24 56 | CONECT 23 22 57 | CONECT 24 22 58 | CONECT 25 22 29 26 59 | CONECT 26 25 27 60 | CONECT 27 26 28 61 | CONECT 28 27 29 62 | CONECT 29 25 28 63 | END 64 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_18-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 1 41.305 12.635 5.614 1.00 50.34 C 6 | HETATM 2 O32 LIG L 1 40.576 13.532 5.994 1.00 50.49 O 7 | HETATM 3 C2 LIG L 1 41.713 12.608 4.161 1.00 47.37 C 8 | HETATM 4 C3 LIG L 1 41.573 11.465 3.357 1.00 48.20 C 9 | HETATM 5 C4 LIG L 1 41.984 11.475 2.035 1.00 47.23 C 10 | HETATM 6 C5 LIG L 1 42.509 12.634 1.507 1.00 49.16 C 11 | HETATM 7 C6 LIG L 1 42.639 13.780 2.266 1.00 45.85 C 12 | HETATM 8 C7 LIG L 1 42.242 13.763 3.591 1.00 47.17 C 13 | HETATM 9 CL8 LIG L 1 43.007 12.656 -0.163 1.00 53.92 Cl 14 | HETATM 10 N9 LIG L 1 41.754 11.629 6.496 1.00 48.29 N 15 | HETATM 11 C10 LIG L 1 41.408 11.630 7.950 1.00 44.70 C 16 | HETATM 12 C11 LIG L 1 41.819 12.862 8.706 1.00 44.21 C 17 | HETATM 13 C21 LIG L 1 41.474 12.712 10.173 1.00 42.49 C 18 | HETATM 14 C22 LIG L 1 41.856 13.934 10.936 1.00 42.79 C 19 | HETATM 15 C23 LIG L 1 43.329 14.200 10.813 1.00 43.91 C 20 | HETATM 16 C24 LIG L 1 43.755 14.308 9.355 1.00 44.59 C 21 | HETATM 17 C25 LIG L 1 43.317 13.109 8.573 1.00 46.28 C 22 | HETATM 18 C12 LIG L 1 39.965 11.291 8.211 1.00 46.15 C 23 | HETATM 19 O13 LIG L 1 39.694 10.306 8.889 1.00 48.96 O 24 | HETATM 20 N14 LIG L 1 39.031 12.200 7.838 1.00 48.21 N 25 | HETATM 21 C15 LIG L 1 37.602 12.022 8.180 1.00 50.27 C 26 | HETATM 22 C16 LIG L 1 37.379 12.318 9.657 1.00 48.21 C 27 | HETATM 23 C17 LIG L 1 35.954 11.999 10.060 1.00 51.43 C 28 | HETATM 24 C18 LIG L 1 34.954 12.790 9.220 1.00 52.44 C 29 | HETATM 25 C19 LIG L 1 35.211 12.596 7.686 1.00 52.25 C 30 | HETATM 26 C20 LIG L 1 36.671 12.887 7.334 1.00 53.87 C 31 | HETATM 27 C26 LIG L 1 42.640 10.604 6.063 1.00 45.28 C 32 | HETATM 28 C27 LIG L 1 42.269 9.283 6.232 1.00 44.73 C 33 | HETATM 29 C28 LIG L 1 43.131 8.265 5.850 1.00 43.86 C 34 | HETATM 30 C29 LIG L 1 44.371 8.590 5.308 1.00 49.22 C 35 | HETATM 31 C30 LIG L 1 44.740 9.917 5.166 1.00 47.65 C 36 | HETATM 32 C31 LIG L 1 43.885 10.926 5.564 1.00 46.40 C 37 | HETATM 33 N33 LIG L 1 42.801 6.881 5.938 1.00 42.39 N 38 | HETATM 34 C34 LIG L 1 41.693 6.285 6.470 1.00 41.88 C 39 | HETATM 35 O36 LIG L 1 40.777 6.911 6.980 1.00 48.63 O 40 | HETATM 36 C35 LIG L 1 41.660 4.796 6.374 1.00 40.74 C 41 | CONECT 1 2 3 10 42 | CONECT 2 1 43 | CONECT 3 1 8 4 44 | CONECT 4 3 5 45 | CONECT 5 4 6 46 | CONECT 6 5 9 7 47 | CONECT 7 6 8 48 | CONECT 8 3 7 49 | CONECT 9 6 50 | CONECT 10 1 11 27 51 | CONECT 11 12 18 10 52 | CONECT 12 11 17 13 53 | CONECT 13 12 14 54 | CONECT 14 13 15 55 | CONECT 15 14 16 56 | CONECT 16 15 17 57 | CONECT 17 12 16 58 | CONECT 18 11 19 20 59 | CONECT 19 18 60 | CONECT 20 18 21 61 | CONECT 21 22 20 26 62 | CONECT 22 21 23 63 | CONECT 23 22 24 64 | CONECT 24 23 25 65 | CONECT 25 24 26 66 | CONECT 26 21 25 67 | CONECT 27 28 10 32 68 | CONECT 28 27 29 69 | CONECT 29 28 33 30 70 | CONECT 30 29 31 71 | CONECT 31 30 32 72 | CONECT 32 27 31 73 | CONECT 33 29 34 74 | CONECT 34 35 36 33 75 | CONECT 35 34 76 | CONECT 36 34 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_19-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C13 LIG L 1 44.980 14.135 2.372 1.00 13.77 C 6 | HETATM 2 C21 LIG L 1 45.796 14.620 1.220 1.00 12.85 C 7 | HETATM 3 C20 LIG L 1 47.150 15.112 1.720 1.00 14.07 C 8 | HETATM 4 C19 LIG L 1 47.904 14.037 2.494 1.00 13.79 C 9 | HETATM 5 C18 LIG L 1 46.993 13.352 3.558 1.00 13.35 C 10 | HETATM 6 O17 LIG L 1 45.611 13.030 3.016 1.00 14.30 O 11 | HETATM 7 C11 LIG L 1 43.594 13.594 1.948 1.00 13.92 C 12 | HETATM 8 C12 LIG L 1 42.582 14.741 1.736 1.00 13.71 C 13 | HETATM 9 O14 LIG L 1 42.861 15.888 2.057 1.00 13.40 O 14 | HETATM 10 N15 LIG L 1 41.400 14.405 1.211 1.00 13.90 N 15 | HETATM 11 C16 LIG L 1 40.320 15.360 1.052 1.00 13.85 C 16 | HETATM 12 C22 LIG L 1 39.252 15.045 2.118 1.00 13.65 C 17 | HETATM 13 C23 LIG L 1 37.976 15.853 1.912 1.00 13.55 C 18 | HETATM 14 C24 LIG L 1 37.463 15.744 0.518 1.00 13.66 C 19 | HETATM 15 C25 LIG L 1 38.517 16.141 -0.475 1.00 14.58 C 20 | HETATM 16 C26 LIG L 1 39.744 15.262 -0.337 1.00 14.33 C 21 | HETATM 17 N7 LIG L 1 43.490 12.604 0.858 1.00 12.89 N 22 | HETATM 18 C6 LIG L 1 43.498 12.838 -0.492 1.00 13.63 C 23 | HETATM 19 C3 LIG L 1 43.728 13.971 -1.217 1.00 12.95 C 24 | HETATM 20 C2 LIG L 1 43.657 13.848 -2.568 1.00 14.32 C 25 | HETATM 21 C1 LIG L 1 43.337 12.659 -3.164 1.00 13.05 C 26 | HETATM 22 C4 LIG L 1 43.106 11.523 -2.460 1.00 12.02 C 27 | HETATM 23 C5 LIG L 1 43.164 11.619 -1.079 1.00 13.23 C 28 | HETATM 24 N9 LIG L 1 42.941 10.655 -0.097 1.00 13.50 N 29 | HETATM 25 C8 LIG L 1 43.142 11.273 1.031 1.00 14.35 C 30 | HETATM 26 C10 LIG L 1 42.872 10.680 2.339 1.00 15.74 C 31 | HETATM 27 C27 LIG L 1 41.530 10.370 2.562 1.00 17.83 C 32 | HETATM 28 C28 LIG L 1 41.100 9.861 3.782 1.00 18.51 C 33 | HETATM 29 C29 LIG L 1 41.988 9.787 4.822 1.00 20.43 C 34 | HETATM 30 C31 LIG L 1 43.325 10.117 4.659 1.00 18.80 C 35 | HETATM 31 C30 LIG L 1 43.764 10.589 3.415 1.00 18.21 C 36 | HETATM 32 CL34 LIG L 1 41.410 9.242 6.368 1.00 28.92 Cl 37 | HETATM 33 F32 LIG L 1 43.310 12.627 -4.512 1.00 14.18 F 38 | HETATM 34 CL33 LIG L 1 43.928 15.230 -3.548 1.00 19.16 Cl 39 | CONECT 1 7 2 6 40 | CONECT 2 1 3 41 | CONECT 3 4 2 42 | CONECT 4 5 3 43 | CONECT 5 6 4 44 | CONECT 6 1 5 45 | CONECT 7 1 8 17 46 | CONECT 8 7 9 10 47 | CONECT 9 8 48 | CONECT 10 8 11 49 | CONECT 11 12 16 10 50 | CONECT 12 11 13 51 | CONECT 13 12 14 52 | CONECT 14 13 15 53 | CONECT 15 14 16 54 | CONECT 16 11 15 55 | CONECT 17 7 18 25 56 | CONECT 18 19 23 17 57 | CONECT 19 20 18 58 | CONECT 20 21 19 34 59 | CONECT 21 22 33 20 60 | CONECT 22 21 23 61 | CONECT 23 22 24 18 62 | CONECT 24 23 25 63 | CONECT 25 26 24 17 64 | CONECT 26 27 31 25 65 | CONECT 27 26 28 66 | CONECT 28 27 29 67 | CONECT 29 28 32 30 68 | CONECT 30 29 31 69 | CONECT 31 26 30 70 | CONECT 32 29 71 | CONECT 33 21 72 | CONECT 34 20 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_19-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C13 LIG L 2 45.196 14.335 0.970 1.00 19.81 C 6 | HETATM 2 C21 LIG L 2 46.273 13.292 0.727 1.00 23.17 C 7 | HETATM 3 C20 LIG L 2 47.665 13.944 0.631 1.00 23.88 C 8 | HETATM 4 C19 LIG L 2 47.958 14.771 1.831 1.00 23.92 C 9 | HETATM 5 C18 LIG L 2 46.793 15.728 2.105 1.00 27.01 C 10 | HETATM 6 O17 LIG L 2 45.462 14.982 2.166 1.00 26.26 O 11 | HETATM 7 C11 LIG L 2 43.792 13.726 1.198 1.00 16.24 C 12 | HETATM 8 C12 LIG L 2 42.658 14.815 1.117 1.00 14.83 C 13 | HETATM 9 O14 LIG L 2 42.905 15.995 1.295 1.00 16.11 O 14 | HETATM 10 N15 LIG L 2 41.456 14.406 0.758 1.00 13.42 N 15 | HETATM 11 C16 LIG L 2 40.326 15.313 0.653 1.00 12.02 C 16 | HETATM 12 C22 LIG L 2 39.297 14.927 1.679 1.00 11.29 C 17 | HETATM 13 C23 LIG L 2 38.115 15.833 1.589 1.00 11.62 C 18 | HETATM 14 C24 LIG L 2 37.499 15.754 0.237 1.00 11.15 C 19 | HETATM 15 C25 LIG L 2 38.447 16.158 -0.791 1.00 12.04 C 20 | HETATM 16 C26 LIG L 2 39.730 15.310 -0.742 1.00 11.59 C 21 | HETATM 17 N7 LIG L 2 43.552 12.697 0.195 1.00 14.47 N 22 | HETATM 18 C6 LIG L 2 43.530 12.848 -1.174 1.00 14.37 C 23 | HETATM 19 C3 LIG L 2 43.770 13.946 -1.987 1.00 14.44 C 24 | HETATM 20 C2 LIG L 2 43.635 13.734 -3.348 1.00 14.60 C 25 | HETATM 21 C1 LIG L 2 43.305 12.497 -3.842 1.00 14.42 C 26 | HETATM 22 C4 LIG L 2 43.098 11.402 -3.027 1.00 13.44 C 27 | HETATM 23 C5 LIG L 2 43.186 11.595 -1.665 1.00 13.39 C 28 | HETATM 24 N9 LIG L 2 43.042 10.702 -0.622 1.00 12.97 N 29 | HETATM 25 C8 LIG L 2 43.254 11.400 0.454 1.00 13.75 C 30 | HETATM 26 C10 LIG L 2 43.107 10.875 1.784 1.00 14.60 C 31 | HETATM 27 C27 LIG L 2 41.830 10.788 2.351 1.00 15.90 C 32 | HETATM 28 C28 LIG L 2 41.666 10.321 3.638 1.00 17.94 C 33 | HETATM 29 C29 LIG L 2 42.783 9.967 4.365 1.00 19.11 C 34 | HETATM 30 C31 LIG L 2 44.041 10.044 3.818 1.00 16.67 C 35 | HETATM 31 C30 LIG L 2 44.195 10.513 2.531 1.00 14.91 C 36 | HETATM 32 CL34 LIG L 2 42.604 9.371 5.999 1.00 25.71 Cl 37 | HETATM 33 F32 LIG L 2 43.187 12.338 -5.164 1.00 18.22 F 38 | HETATM 34 CL33 LIG L 2 43.933 15.043 -4.409 1.00 18.64 Cl 39 | CONECT 1 7 6 2 40 | CONECT 2 1 3 41 | CONECT 3 4 2 42 | CONECT 4 5 3 43 | CONECT 5 4 6 44 | CONECT 6 1 5 45 | CONECT 7 17 8 1 46 | CONECT 8 7 10 9 47 | CONECT 9 8 48 | CONECT 10 8 11 49 | CONECT 11 12 16 10 50 | CONECT 12 11 13 51 | CONECT 13 12 14 52 | CONECT 14 13 15 53 | CONECT 15 14 16 54 | CONECT 16 11 15 55 | CONECT 17 7 18 25 56 | CONECT 18 19 23 17 57 | CONECT 19 20 18 58 | CONECT 20 21 19 34 59 | CONECT 21 22 33 20 60 | CONECT 22 21 23 61 | CONECT 23 22 18 24 62 | CONECT 24 23 25 63 | CONECT 25 26 24 17 64 | CONECT 26 25 27 31 65 | CONECT 27 26 28 66 | CONECT 28 27 29 67 | CONECT 29 28 30 32 68 | CONECT 30 29 31 69 | CONECT 31 26 30 70 | CONECT 32 29 71 | CONECT 33 21 72 | CONECT 34 20 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_2-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C19 LIG L 1 42.345 14.071 3.565 1.00 26.68 C 6 | HETATM 2 C14 LIG L 1 43.002 12.876 4.008 1.00 25.15 C 7 | HETATM 3 C16 LIG L 1 43.612 12.034 3.076 1.00 29.95 C 8 | HETATM 4 C15 LIG L 1 44.225 10.866 3.461 1.00 27.62 C 9 | HETATM 5 C17 LIG L 1 44.211 10.484 4.793 1.00 29.00 C 10 | HETATM 6 C13 LIG L 1 43.627 11.271 5.775 1.00 26.00 C 11 | HETATM 7 C18 LIG L 1 43.686 10.823 7.241 1.00 28.33 C 12 | HETATM 8 C12 LIG L 1 43.000 12.475 5.372 1.00 26.64 C 13 | HETATM 9 N3 LIG L 1 42.327 13.326 6.351 1.00 24.14 N 14 | HETATM 10 C2 LIG L 1 41.441 12.832 7.287 1.00 26.05 C 15 | HETATM 11 C1 LIG L 1 40.393 12.004 7.073 1.00 25.26 C 16 | HETATM 12 N10 LIG L 1 39.756 11.675 8.223 1.00 27.94 N 17 | HETATM 13 C5 LIG L 1 40.425 12.305 9.194 1.00 28.70 C 18 | HETATM 14 C4 LIG L 1 40.221 12.328 10.597 1.00 29.38 C 19 | HETATM 15 C9 LIG L 1 41.046 13.078 11.398 1.00 29.32 C 20 | HETATM 16 C8 LIG L 1 42.148 13.828 10.837 1.00 27.33 C 21 | HETATM 17 C7 LIG L 1 42.381 13.828 9.504 1.00 25.00 C 22 | HETATM 18 C11 LIG L 1 43.485 14.603 8.914 1.00 24.21 C 23 | HETATM 19 N6 LIG L 1 41.509 13.056 8.677 1.00 25.16 N 24 | HETATM 20 C20 LIG L 1 39.987 11.512 5.752 1.00 26.80 C 25 | HETATM 21 C21 LIG L 1 39.444 12.348 4.791 1.00 31.34 C 26 | HETATM 22 F24 LIG L 1 39.200 13.633 5.133 1.00 31.82 F 27 | HETATM 23 C27 LIG L 1 39.151 11.940 3.508 1.00 30.42 C 28 | HETATM 24 C25 LIG L 1 39.396 10.631 3.171 1.00 29.10 C 29 | HETATM 25 C26 LIG L 1 39.949 9.762 4.083 1.00 29.50 C 30 | HETATM 26 C22 LIG L 1 40.254 10.228 5.331 1.00 28.47 C 31 | HETATM 27 F23 LIG L 1 40.800 9.368 6.219 1.00 31.35 F 32 | CONECT 1 2 33 | CONECT 2 8 1 3 34 | CONECT 3 2 4 35 | CONECT 4 3 5 36 | CONECT 5 6 4 37 | CONECT 6 8 7 5 38 | CONECT 7 6 39 | CONECT 8 9 6 2 40 | CONECT 9 8 10 41 | CONECT 10 11 9 19 42 | CONECT 11 12 10 20 43 | CONECT 12 11 13 44 | CONECT 13 14 12 19 45 | CONECT 14 15 13 46 | CONECT 15 14 16 47 | CONECT 16 17 15 48 | CONECT 17 18 16 19 49 | CONECT 18 17 50 | CONECT 19 10 13 17 51 | CONECT 20 11 26 21 52 | CONECT 21 20 22 23 53 | CONECT 22 21 54 | CONECT 23 21 24 55 | CONECT 24 23 25 56 | CONECT 25 26 24 57 | CONECT 26 20 27 25 58 | CONECT 27 26 59 | END 60 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_20-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 2 43.162 12.611 -4.049 1.00 33.38 C 6 | HETATM 2 C2 LIG L 2 43.457 13.858 -3.495 1.00 41.12 C 7 | HETATM 3 C3 LIG L 2 43.686 14.066 -2.159 1.00 39.11 C 8 | HETATM 4 C4 LIG L 2 43.623 12.972 -1.360 1.00 34.97 C 9 | HETATM 5 C5 LIG L 2 43.334 11.710 -1.850 1.00 35.74 C 10 | HETATM 6 C6 LIG L 2 43.111 11.525 -3.217 1.00 31.14 C 11 | HETATM 7 N7 LIG L 2 43.305 10.784 -0.805 1.00 35.84 N 12 | HETATM 8 C9 LIG L 2 43.616 11.462 0.244 1.00 44.74 C 13 | HETATM 9 N8 LIG L 2 43.803 12.792 0.015 1.00 37.04 N 14 | HETATM 10 C10 LIG L 2 44.050 13.830 1.028 1.00 39.25 C 15 | HETATM 11 C11 LIG L 2 42.933 14.928 0.914 1.00 39.64 C 16 | HETATM 12 O12 LIG L 2 43.225 16.117 0.784 1.00 37.79 O 17 | HETATM 13 N13 LIG L 2 41.674 14.479 0.957 1.00 40.19 N 18 | HETATM 14 C22 LIG L 2 40.482 15.332 0.880 1.00 38.64 C 19 | HETATM 15 C16 LIG L 2 39.521 14.997 2.017 1.00 33.57 C 20 | HETATM 16 C17 LIG L 2 38.218 15.813 1.917 1.00 32.71 C 21 | HETATM 17 C19 LIG L 2 37.550 15.618 0.575 1.00 30.78 C 22 | HETATM 18 C20 LIG L 2 38.528 15.981 -0.545 1.00 37.01 C 23 | HETATM 19 C21 LIG L 2 39.820 15.159 -0.447 1.00 37.85 C 24 | HETATM 20 C27 LIG L 2 45.461 14.430 0.945 1.00 38.81 C 25 | HETATM 21 C15 LIG L 2 45.802 15.194 2.170 1.00 38.32 C 26 | HETATM 22 C23 LIG L 2 47.193 15.810 2.084 1.00 36.83 C 27 | HETATM 23 C24 LIG L 2 48.253 14.755 1.806 1.00 39.69 C 28 | HETATM 24 C25 LIG L 2 47.926 13.993 0.625 1.00 39.48 C 29 | HETATM 25 C26 LIG L 2 46.531 13.359 0.737 1.00 41.51 C 30 | HETATM 26 C33 LIG L 2 43.732 10.865 1.580 1.00 51.35 C 31 | HETATM 27 O30 LIG L 2 42.475 11.059 2.270 1.00 67.67 O 32 | HETATM 28 C14 LIG L 2 42.422 10.564 3.546 1.00 72.86 C 33 | HETATM 29 C28 LIG L 2 43.515 9.980 4.193 1.00 77.97 C 34 | HETATM 30 C31 LIG L 2 43.393 9.524 5.482 1.00 73.78 C 35 | HETATM 31 C34 LIG L 2 42.193 9.639 6.106 1.00 78.15 C 36 | HETATM 32 C32 LIG L 2 41.093 10.204 5.481 1.00 82.83 C 37 | HETATM 33 C29 LIG L 2 41.198 10.672 4.179 1.00 71.88 C 38 | HETATM 34 C36 LIG L 2 40.022 11.288 3.489 1.00 82.61 C 39 | HETATM 35 CL35 LIG L 2 42.042 9.047 7.703 1.00102.42 Cl 40 | HETATM 36 F18 LIG L 2 43.533 14.928 -4.320 1.00 41.01 F 41 | CONECT 1 2 6 42 | CONECT 2 1 36 3 43 | CONECT 3 2 4 44 | CONECT 4 3 9 5 45 | CONECT 5 4 6 7 46 | CONECT 6 1 5 47 | CONECT 7 5 8 48 | CONECT 8 26 7 9 49 | CONECT 9 10 4 8 50 | CONECT 10 11 9 20 51 | CONECT 11 10 12 13 52 | CONECT 12 11 53 | CONECT 13 11 14 54 | CONECT 14 15 19 13 55 | CONECT 15 16 14 56 | CONECT 16 15 17 57 | CONECT 17 16 18 58 | CONECT 18 17 19 59 | CONECT 19 18 14 60 | CONECT 20 10 21 25 61 | CONECT 21 22 20 62 | CONECT 22 21 23 63 | CONECT 23 22 24 64 | CONECT 24 23 25 65 | CONECT 25 24 20 66 | CONECT 26 8 27 67 | CONECT 27 28 26 68 | CONECT 28 33 29 27 69 | CONECT 29 28 30 70 | CONECT 30 29 31 71 | CONECT 31 30 32 35 72 | CONECT 32 33 31 73 | CONECT 33 28 32 34 74 | CONECT 34 33 75 | CONECT 35 31 76 | CONECT 36 2 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_20-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 1 43.578 12.884 -4.211 1.00 41.54 C 6 | HETATM 2 C2 LIG L 1 43.799 14.031 -3.550 1.00 39.11 C 7 | HETATM 3 C3 LIG L 1 43.855 14.139 -2.179 1.00 40.71 C 8 | HETATM 4 C4 LIG L 1 43.680 12.984 -1.478 1.00 38.58 C 9 | HETATM 5 C5 LIG L 1 43.419 11.788 -2.111 1.00 35.16 C 10 | HETATM 6 C6 LIG L 1 43.370 11.730 -3.486 1.00 31.91 C 11 | HETATM 7 N7 LIG L 1 43.300 10.755 -1.201 1.00 38.30 N 12 | HETATM 8 C9 LIG L 1 43.418 11.310 -0.032 1.00 46.05 C 13 | HETATM 9 N8 LIG L 1 43.670 12.683 -0.102 1.00 38.53 N 14 | HETATM 10 C10 LIG L 1 43.847 13.656 1.044 1.00 42.12 C 15 | HETATM 11 C11 LIG L 1 42.782 14.806 0.978 1.00 49.34 C 16 | HETATM 12 O12 LIG L 1 43.099 15.988 1.124 1.00 48.34 O 17 | HETATM 13 N13 LIG L 1 41.521 14.429 0.793 1.00 50.38 N 18 | HETATM 14 C22 LIG L 1 40.425 15.383 0.742 1.00 47.13 C 19 | HETATM 15 C16 LIG L 1 39.429 15.041 1.848 1.00 44.50 C 20 | HETATM 16 C17 LIG L 1 38.157 15.860 1.710 1.00 46.67 C 21 | HETATM 17 C19 LIG L 1 37.540 15.607 0.353 1.00 41.88 C 22 | HETATM 18 C20 LIG L 1 38.444 16.111 -0.722 1.00 45.90 C 23 | HETATM 19 C21 LIG L 1 39.774 15.379 -0.687 1.00 47.86 C 24 | HETATM 20 C27 LIG L 1 45.271 14.222 1.248 1.00 41.08 C 25 | HETATM 21 C15 LIG L 1 45.457 14.758 2.634 1.00 44.96 C 26 | HETATM 22 C23 LIG L 1 46.787 15.489 2.768 1.00 47.52 C 27 | HETATM 23 C24 LIG L 1 47.945 14.585 2.453 1.00 46.79 C 28 | HETATM 24 C25 LIG L 1 47.751 13.853 1.125 1.00 44.03 C 29 | HETATM 25 C26 LIG L 1 46.337 13.205 1.028 1.00 45.30 C 30 | HETATM 26 C33 LIG L 1 43.311 10.479 1.203 1.00 59.47 C 31 | HETATM 27 O30 LIG L 1 43.364 11.239 2.343 1.00 69.33 O 32 | HETATM 28 C14 LIG L 1 43.062 10.630 3.581 1.00 87.13 C 33 | HETATM 29 C28 LIG L 1 41.839 10.833 4.227 1.00 86.21 C 34 | HETATM 30 C31 LIG L 1 41.608 10.247 5.467 1.00 81.87 C 35 | HETATM 31 C34 LIG L 1 42.594 9.473 6.043 1.00 76.32 C 36 | HETATM 32 C32 LIG L 1 43.810 9.268 5.426 1.00 79.41 C 37 | HETATM 33 C29 LIG L 1 44.071 9.833 4.184 1.00 85.56 C 38 | HETATM 34 C36 LIG L 1 45.416 9.609 3.530 1.00 90.41 C 39 | HETATM 35 CL35 LIG L 1 42.303 8.743 7.593 1.00105.19 Cl 40 | HETATM 36 F18 LIG L 1 44.005 15.139 -4.281 1.00 45.75 F 41 | CONECT 1 2 6 42 | CONECT 2 1 3 36 43 | CONECT 3 2 4 44 | CONECT 4 3 9 5 45 | CONECT 5 4 7 6 46 | CONECT 6 1 5 47 | CONECT 7 5 8 48 | CONECT 8 26 7 9 49 | CONECT 9 10 4 8 50 | CONECT 10 9 20 11 51 | CONECT 11 10 12 13 52 | CONECT 12 11 53 | CONECT 13 11 14 54 | CONECT 14 15 19 13 55 | CONECT 15 16 14 56 | CONECT 16 15 17 57 | CONECT 17 16 18 58 | CONECT 18 17 19 59 | CONECT 19 18 14 60 | CONECT 20 10 21 25 61 | CONECT 21 20 22 62 | CONECT 22 21 23 63 | CONECT 23 22 24 64 | CONECT 24 23 25 65 | CONECT 25 24 20 66 | CONECT 26 8 27 67 | CONECT 27 28 26 68 | CONECT 28 27 29 33 69 | CONECT 29 28 30 70 | CONECT 30 29 31 71 | CONECT 31 30 32 35 72 | CONECT 32 33 31 73 | CONECT 33 28 32 34 74 | CONECT 34 33 75 | CONECT 35 31 76 | CONECT 36 2 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_21-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F19 LIG L 1 43.533 12.306 -5.288 1.00 30.03 F 6 | HETATM 2 C13 LIG L 1 43.573 12.443 -3.948 1.00 24.26 C 7 | HETATM 3 C9 LIG L 1 43.269 11.364 -3.135 1.00 25.41 C 8 | HETATM 4 C5 LIG L 1 43.321 11.563 -1.762 1.00 21.67 C 9 | HETATM 5 N3 LIG L 1 43.076 10.712 -0.723 1.00 23.07 N 10 | HETATM 6 C2 LIG L 1 43.187 11.451 0.352 1.00 23.18 C 11 | HETATM 7 C12 LIG L 1 43.005 10.966 1.692 1.00 25.39 C 12 | HETATM 8 C16 LIG L 1 41.761 11.078 2.294 1.00 27.79 C 13 | HETATM 9 C23 LIG L 1 41.567 10.700 3.614 1.00 32.29 C 14 | HETATM 10 C21 LIG L 1 42.627 10.202 4.329 1.00 35.62 C 15 | HETATM 11 CL24 LIG L 1 42.389 9.712 5.987 1.00 44.05 Cl 16 | HETATM 12 C22 LIG L 1 43.878 10.096 3.763 1.00 36.31 C 17 | HETATM 13 C17 LIG L 1 44.067 10.485 2.442 1.00 35.64 C 18 | HETATM 14 N1 LIG L 1 43.512 12.749 0.078 1.00 24.65 N 19 | HETATM 15 C7 LIG L 1 43.699 13.807 1.087 1.00 28.77 C 20 | HETATM 16 C15 LIG L 1 45.112 14.427 1.067 1.00 30.24 C 21 | HETATM 17 C25 LIG L 1 45.371 15.361 2.261 1.00 30.95 C 22 | HETATM 18 C29 LIG L 1 46.797 15.931 2.251 1.00 30.39 C 23 | HETATM 19 C33 LIG L 1 47.810 14.809 2.151 1.00 34.26 C 24 | HETATM 20 C30 LIG L 1 47.573 14.011 0.900 1.00 33.10 C 25 | HETATM 21 C26 LIG L 1 46.198 13.372 0.963 1.00 33.70 C 26 | HETATM 22 C6 LIG L 1 42.591 14.870 0.925 1.00 27.91 C 27 | HETATM 23 O14 LIG L 1 42.863 16.031 0.703 1.00 32.77 O 28 | HETATM 24 N10 LIG L 1 41.373 14.390 0.922 1.00 31.21 N 29 | HETATM 25 C20 LIG L 1 40.171 15.042 0.820 1.00 28.97 C 30 | HETATM 26 C27 LIG L 1 39.379 15.313 1.950 1.00 33.26 C 31 | HETATM 27 C31 LIG L 1 38.113 15.870 1.775 1.00 35.06 C 32 | HETATM 28 C34 LIG L 1 37.696 16.247 0.510 1.00 35.07 C 33 | HETATM 29 C32 LIG L 1 38.500 16.006 -0.579 1.00 33.75 C 34 | HETATM 30 C28 LIG L 1 39.723 15.389 -0.429 1.00 31.76 C 35 | HETATM 31 C4 LIG L 1 43.536 12.860 -1.275 1.00 25.63 C 36 | HETATM 32 C8 LIG L 1 43.871 13.884 -2.079 1.00 25.32 C 37 | HETATM 33 C11 LIG L 1 43.838 13.680 -3.424 1.00 26.73 C 38 | HETATM 34 F18 LIG L 1 44.143 14.704 -4.252 1.00 32.07 F 39 | CONECT 1 2 40 | CONECT 2 33 3 1 41 | CONECT 3 2 4 42 | CONECT 4 31 3 5 43 | CONECT 5 6 4 44 | CONECT 6 7 14 5 45 | CONECT 7 6 8 13 46 | CONECT 8 7 9 47 | CONECT 9 8 10 48 | CONECT 10 9 11 12 49 | CONECT 11 10 50 | CONECT 12 13 10 51 | CONECT 13 7 12 52 | CONECT 14 6 31 15 53 | CONECT 15 16 22 14 54 | CONECT 16 15 21 17 55 | CONECT 17 16 18 56 | CONECT 18 17 19 57 | CONECT 19 18 20 58 | CONECT 20 21 19 59 | CONECT 21 16 20 60 | CONECT 22 15 23 24 61 | CONECT 23 22 62 | CONECT 24 25 22 63 | CONECT 25 30 26 24 64 | CONECT 26 25 27 65 | CONECT 27 26 28 66 | CONECT 28 27 29 67 | CONECT 29 30 28 68 | CONECT 30 25 29 69 | CONECT 31 14 4 32 70 | CONECT 32 33 31 71 | CONECT 33 2 32 34 72 | CONECT 34 33 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_21-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F19 LIG L 2 43.713 12.229 -5.224 1.00 32.82 F 6 | HETATM 2 C13 LIG L 2 43.670 12.358 -3.886 1.00 25.80 C 7 | HETATM 3 C9 LIG L 2 43.435 11.274 -3.102 1.00 23.80 C 8 | HETATM 4 C5 LIG L 2 43.402 11.472 -1.734 1.00 22.95 C 9 | HETATM 5 N3 LIG L 2 43.163 10.571 -0.707 1.00 25.89 N 10 | HETATM 6 C2 LIG L 2 43.256 11.265 0.383 1.00 27.26 C 11 | HETATM 7 C12 LIG L 2 43.040 10.741 1.726 1.00 31.93 C 12 | HETATM 8 C16 LIG L 2 41.793 10.831 2.307 1.00 36.98 C 13 | HETATM 9 C23 LIG L 2 41.583 10.433 3.616 1.00 36.78 C 14 | HETATM 10 C21 LIG L 2 42.640 9.949 4.340 1.00 39.70 C 15 | HETATM 11 CL24 LIG L 2 42.389 9.458 5.974 1.00 47.01 Cl 16 | HETATM 12 C22 LIG L 2 43.881 9.872 3.806 1.00 39.88 C 17 | HETATM 13 C17 LIG L 2 44.091 10.287 2.503 1.00 40.03 C 18 | HETATM 14 N1 LIG L 2 43.559 12.582 0.148 1.00 28.58 N 19 | HETATM 15 C7 LIG L 2 43.686 13.599 1.193 1.00 32.21 C 20 | HETATM 16 C15 LIG L 2 45.082 14.209 1.251 1.00 31.76 C 21 | HETATM 17 C25 LIG L 2 45.227 15.166 2.443 1.00 33.39 C 22 | HETATM 18 C29 LIG L 2 46.657 15.753 2.559 1.00 32.95 C 23 | HETATM 19 C33 LIG L 2 47.731 14.622 2.543 1.00 33.22 C 24 | HETATM 20 C30 LIG L 2 47.590 13.726 1.332 1.00 30.88 C 25 | HETATM 21 C26 LIG L 2 46.154 13.129 1.268 1.00 33.74 C 26 | HETATM 22 C6 LIG L 2 42.589 14.607 1.017 1.00 33.08 C 27 | HETATM 23 O14 LIG L 2 42.815 15.702 0.538 1.00 33.77 O 28 | HETATM 24 N10 LIG L 2 41.357 14.156 1.315 1.00 41.07 N 29 | HETATM 25 C20 LIG L 2 40.170 14.872 1.134 1.00 37.53 C 30 | HETATM 26 C27 LIG L 2 39.297 15.158 2.165 1.00 41.39 C 31 | HETATM 27 C31 LIG L 2 38.134 15.856 1.895 1.00 41.94 C 32 | HETATM 28 C34 LIG L 2 37.867 16.308 0.607 1.00 42.59 C 33 | HETATM 29 C32 LIG L 2 38.766 16.072 -0.402 1.00 45.23 C 34 | HETATM 30 C28 LIG L 2 39.921 15.357 -0.152 1.00 38.86 C 35 | HETATM 31 C4 LIG L 2 43.621 12.737 -1.221 1.00 24.97 C 36 | HETATM 32 C8 LIG L 2 43.958 13.777 -2.001 1.00 27.02 C 37 | HETATM 33 C11 LIG L 2 43.961 13.577 -3.343 1.00 26.71 C 38 | HETATM 34 F18 LIG L 2 44.194 14.594 -4.164 1.00 31.25 F 39 | CONECT 1 2 40 | CONECT 2 33 3 1 41 | CONECT 3 2 4 42 | CONECT 4 31 3 5 43 | CONECT 5 6 4 44 | CONECT 6 7 5 14 45 | CONECT 7 13 6 8 46 | CONECT 8 7 9 47 | CONECT 9 8 10 48 | CONECT 10 12 11 9 49 | CONECT 11 10 50 | CONECT 12 13 10 51 | CONECT 13 7 12 52 | CONECT 14 6 31 15 53 | CONECT 15 16 22 14 54 | CONECT 16 17 15 21 55 | CONECT 17 16 18 56 | CONECT 18 17 19 57 | CONECT 19 18 20 58 | CONECT 20 21 19 59 | CONECT 21 16 20 60 | CONECT 22 23 15 24 61 | CONECT 23 22 62 | CONECT 24 25 22 63 | CONECT 25 26 30 24 64 | CONECT 26 25 27 65 | CONECT 27 26 28 66 | CONECT 28 27 29 67 | CONECT 29 30 28 68 | CONECT 30 25 29 69 | CONECT 31 32 4 14 70 | CONECT 32 33 31 71 | CONECT 33 34 32 2 72 | CONECT 34 33 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_22-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 2 43.549 12.379 -3.839 1.00 31.77 C 6 | HETATM 2 C2 LIG L 2 43.896 13.572 -3.268 1.00 35.04 C 7 | HETATM 3 C3 LIG L 2 43.994 13.733 -1.923 1.00 33.33 C 8 | HETATM 4 C4 LIG L 2 43.672 12.688 -1.174 1.00 31.39 C 9 | HETATM 5 C5 LIG L 2 43.306 11.462 -1.710 1.00 30.12 C 10 | HETATM 6 C6 LIG L 2 43.210 11.293 -3.085 1.00 30.96 C 11 | HETATM 7 N7 LIG L 2 43.018 10.580 -0.731 1.00 30.12 N 12 | HETATM 8 C9 LIG L 2 43.251 11.188 0.367 1.00 31.13 C 13 | HETATM 9 N8 LIG L 2 43.681 12.498 0.202 1.00 30.00 N 14 | HETATM 10 C10 LIG L 2 43.884 13.529 1.259 1.00 28.97 C 15 | HETATM 11 C11 LIG L 2 42.858 14.679 1.036 1.00 32.40 C 16 | HETATM 12 O12 LIG L 2 43.231 15.785 0.669 1.00 33.20 O 17 | HETATM 13 N13 LIG L 2 41.592 14.356 1.179 1.00 34.23 N 18 | HETATM 14 C22 LIG L 2 40.485 15.251 0.990 1.00 28.22 C 19 | HETATM 15 C21 LIG L 2 39.450 14.989 2.071 1.00 30.14 C 20 | HETATM 16 C18 LIG L 2 38.186 15.768 1.854 1.00 30.75 C 21 | HETATM 17 C17 LIG L 2 37.649 15.581 0.472 1.00 26.91 C 22 | HETATM 18 C16 LIG L 2 38.715 15.891 -0.574 1.00 29.52 C 23 | HETATM 19 C23 LIG L 2 39.889 15.067 -0.403 1.00 31.34 C 24 | HETATM 20 C27 LIG L 2 45.274 14.122 1.250 1.00 29.93 C 25 | HETATM 21 C26 LIG L 2 46.390 13.010 1.059 1.00 31.09 C 26 | HETATM 22 C25 LIG L 2 47.792 13.634 1.099 1.00 33.79 C 27 | HETATM 23 C24 LIG L 2 47.992 14.438 2.358 1.00 37.04 C 28 | HETATM 24 C15 LIG L 2 46.937 15.513 2.488 1.00 31.61 C 29 | HETATM 25 C28 LIG L 2 45.558 14.900 2.515 1.00 29.27 C 30 | HETATM 26 C14 LIG L 2 43.021 10.564 1.659 1.00 35.96 C 31 | HETATM 27 C29 LIG L 2 44.214 10.404 2.486 1.00 34.96 C 32 | HETATM 28 C30 LIG L 2 45.383 9.878 1.945 1.00 38.01 C 33 | HETATM 29 C31 LIG L 2 46.496 9.693 2.740 1.00 44.77 C 34 | HETATM 30 C32 LIG L 2 46.463 10.068 4.066 1.00 48.46 C 35 | HETATM 31 C33 LIG L 2 45.311 10.629 4.590 1.00 52.76 C 36 | HETATM 32 C34 LIG L 2 44.185 10.778 3.800 1.00 36.70 C 37 | HETATM 33 O35 LIG L 2 42.066 11.326 2.434 1.00 38.75 O 38 | HETATM 34 C36 LIG L 2 40.727 10.820 2.396 1.00 42.63 C 39 | HETATM 35 F20 LIG L 2 44.219 14.602 -4.075 1.00 41.10 F 40 | HETATM 36 F19 LIG L 2 43.477 12.301 -5.189 1.00 37.75 F 41 | CONECT 1 6 2 36 42 | CONECT 2 1 3 35 43 | CONECT 3 2 4 44 | CONECT 4 3 9 5 45 | CONECT 5 4 6 7 46 | CONECT 6 1 5 47 | CONECT 7 5 8 48 | CONECT 8 26 7 9 49 | CONECT 9 10 4 8 50 | CONECT 10 9 11 20 51 | CONECT 11 10 12 13 52 | CONECT 12 11 53 | CONECT 13 11 14 54 | CONECT 14 15 13 19 55 | CONECT 15 16 14 56 | CONECT 16 17 15 57 | CONECT 17 18 16 58 | CONECT 18 17 19 59 | CONECT 19 18 14 60 | CONECT 20 10 21 25 61 | CONECT 21 22 20 62 | CONECT 22 23 21 63 | CONECT 23 24 22 64 | CONECT 24 23 25 65 | CONECT 25 24 20 66 | CONECT 26 8 33 27 67 | CONECT 27 26 32 28 68 | CONECT 28 27 29 69 | CONECT 29 28 30 70 | CONECT 30 29 31 71 | CONECT 31 30 32 72 | CONECT 32 27 31 73 | CONECT 33 26 34 74 | CONECT 34 33 75 | CONECT 35 2 76 | CONECT 36 1 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_22-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 1 43.649 12.626 -3.824 1.00 31.63 C 6 | HETATM 2 C2 LIG L 1 43.928 13.795 -3.240 1.00 33.18 C 7 | HETATM 3 C3 LIG L 1 44.005 13.937 -1.848 1.00 29.87 C 8 | HETATM 4 C4 LIG L 1 43.697 12.867 -1.152 1.00 27.58 C 9 | HETATM 5 C5 LIG L 1 43.395 11.664 -1.738 1.00 28.57 C 10 | HETATM 6 C6 LIG L 1 43.353 11.538 -3.115 1.00 28.39 C 11 | HETATM 7 N7 LIG L 1 43.165 10.709 -0.794 1.00 31.11 N 12 | HETATM 8 C9 LIG L 1 43.333 11.312 0.355 1.00 30.15 C 13 | HETATM 9 N8 LIG L 1 43.682 12.621 0.228 1.00 27.71 N 14 | HETATM 10 C10 LIG L 1 43.886 13.621 1.278 1.00 32.50 C 15 | HETATM 11 C11 LIG L 1 42.817 14.719 1.086 1.00 33.52 C 16 | HETATM 12 O12 LIG L 1 43.121 15.823 0.681 1.00 33.73 O 17 | HETATM 13 N13 LIG L 1 41.563 14.333 1.288 1.00 33.09 N 18 | HETATM 14 C22 LIG L 1 40.411 15.247 1.106 1.00 32.73 C 19 | HETATM 15 C21 LIG L 1 39.336 14.860 2.044 1.00 32.28 C 20 | HETATM 16 C18 LIG L 1 38.048 15.625 1.790 1.00 30.26 C 21 | HETATM 17 C17 LIG L 1 37.613 15.472 0.349 1.00 28.30 C 22 | HETATM 18 C16 LIG L 1 38.695 15.988 -0.547 1.00 34.44 C 23 | HETATM 19 C23 LIG L 1 39.954 15.186 -0.333 1.00 35.10 C 24 | HETATM 20 C27 LIG L 1 45.316 14.207 1.291 1.00 31.23 C 25 | HETATM 21 C26 LIG L 1 46.344 13.132 1.155 1.00 36.19 C 26 | HETATM 22 C25 LIG L 1 47.797 13.693 1.208 1.00 34.70 C 27 | HETATM 23 C24 LIG L 1 48.038 14.483 2.448 1.00 32.50 C 28 | HETATM 24 C15 LIG L 1 46.974 15.562 2.630 1.00 35.06 C 29 | HETATM 25 C28 LIG L 1 45.568 14.955 2.594 1.00 36.38 C 30 | HETATM 26 C14 LIG L 1 43.043 10.612 1.626 1.00 38.86 C 31 | HETATM 27 C29 LIG L 1 44.188 10.380 2.480 1.00 37.21 C 32 | HETATM 28 C30 LIG L 1 45.353 9.842 1.956 1.00 40.59 C 33 | HETATM 29 C31 LIG L 1 46.439 9.664 2.762 1.00 39.13 C 34 | HETATM 30 C32 LIG L 1 46.346 9.936 4.111 1.00 49.98 C 35 | HETATM 31 C33 LIG L 1 45.167 10.416 4.626 1.00 48.95 C 36 | HETATM 32 C34 LIG L 1 44.113 10.644 3.820 1.00 42.28 C 37 | HETATM 33 O35 LIG L 1 42.051 11.369 2.362 1.00 41.91 O 38 | HETATM 34 C36 LIG L 1 40.754 10.760 2.408 1.00 43.27 C 39 | HETATM 35 F20 LIG L 1 44.260 14.824 -4.030 1.00 38.01 F 40 | HETATM 36 F19 LIG L 1 43.602 12.567 -5.168 1.00 35.73 F 41 | CONECT 1 36 6 2 42 | CONECT 2 1 35 3 43 | CONECT 3 2 4 44 | CONECT 4 3 9 5 45 | CONECT 5 4 7 6 46 | CONECT 6 1 5 47 | CONECT 7 5 8 48 | CONECT 8 26 9 7 49 | CONECT 9 10 4 8 50 | CONECT 10 9 20 11 51 | CONECT 11 10 12 13 52 | CONECT 12 11 53 | CONECT 13 11 14 54 | CONECT 14 15 13 19 55 | CONECT 15 16 14 56 | CONECT 16 17 15 57 | CONECT 17 18 16 58 | CONECT 18 17 19 59 | CONECT 19 18 14 60 | CONECT 20 10 21 25 61 | CONECT 21 22 20 62 | CONECT 22 23 21 63 | CONECT 23 24 22 64 | CONECT 24 25 23 65 | CONECT 25 24 20 66 | CONECT 26 8 27 33 67 | CONECT 27 26 32 28 68 | CONECT 28 27 29 69 | CONECT 29 28 30 70 | CONECT 30 29 31 71 | CONECT 31 30 32 72 | CONECT 32 27 31 73 | CONECT 33 26 34 74 | CONECT 34 33 75 | CONECT 35 2 76 | CONECT 36 1 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_23-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C13 LIG L 1 43.709 10.608 -2.362 1.00 61.03 C 6 | HETATM 2 C12 LIG L 1 44.124 11.924 -2.262 1.00 57.14 C 7 | HETATM 3 C14 LIG L 1 44.530 12.456 -3.594 1.00 62.02 C 8 | HETATM 4 C10 LIG L 1 43.078 12.787 -1.567 1.00 51.43 C 9 | HETATM 5 O9 LIG L 1 42.697 13.894 -2.235 1.00 51.43 O 10 | HETATM 6 N8 LIG L 1 41.736 14.602 -1.463 1.00 50.51 N 11 | HETATM 7 C7 LIG L 1 41.587 13.900 -0.351 1.00 47.85 C 12 | HETATM 8 C3 LIG L 1 40.581 14.371 0.629 1.00 45.41 C 13 | HETATM 9 C4 LIG L 1 39.263 14.553 0.213 1.00 49.61 C 14 | HETATM 10 C5 LIG L 1 38.305 14.972 1.100 1.00 51.75 C 15 | HETATM 11 C6 LIG L 1 38.637 15.224 2.413 1.00 56.31 C 16 | HETATM 12 C1 LIG L 1 39.927 15.054 2.849 1.00 54.55 C 17 | HETATM 13 C2 LIG L 1 40.891 14.641 1.949 1.00 55.38 C 18 | HETATM 14 CL18 LIG L 1 42.496 14.460 2.498 1.00 71.25 Cl 19 | HETATM 15 C11 LIG L 1 42.436 12.721 -0.359 1.00 43.75 C 20 | HETATM 16 C15 LIG L 1 42.573 11.607 0.592 1.00 45.47 C 21 | HETATM 17 O17 LIG L 1 43.493 10.881 0.516 1.00 56.40 O 22 | HETATM 18 N16 LIG L 1 41.596 11.398 1.496 1.00 49.65 N 23 | HETATM 19 C19 LIG L 1 41.612 10.264 2.411 1.00 50.47 C 24 | HETATM 20 C21 LIG L 1 40.212 9.655 2.440 1.00 53.45 C 25 | HETATM 21 C20 LIG L 1 42.089 10.602 3.810 1.00 56.16 C 26 | HETATM 22 C22 LIG L 1 42.692 9.601 4.577 1.00 54.21 C 27 | HETATM 23 C23 LIG L 1 43.109 9.825 5.851 1.00 53.78 C 28 | HETATM 24 C26 LIG L 1 42.934 11.091 6.456 1.00 53.91 C 29 | HETATM 25 C27 LIG L 1 43.355 11.383 7.777 1.00 55.74 C 30 | HETATM 26 C28 LIG L 1 43.150 12.623 8.329 1.00 56.74 C 31 | HETATM 27 C29 LIG L 1 42.519 13.620 7.606 1.00 47.82 C 32 | HETATM 28 C30 LIG L 1 42.091 13.377 6.326 1.00 55.53 C 33 | HETATM 29 C25 LIG L 1 42.287 12.102 5.716 1.00 53.51 C 34 | HETATM 30 C24 LIG L 1 41.873 11.826 4.387 1.00 55.68 C 35 | CONECT 1 2 36 | CONECT 2 4 1 3 37 | CONECT 3 2 38 | CONECT 4 5 2 15 39 | CONECT 5 4 6 40 | CONECT 6 7 5 41 | CONECT 7 15 8 6 42 | CONECT 8 13 9 7 43 | CONECT 9 8 10 44 | CONECT 10 9 11 45 | CONECT 11 12 10 46 | CONECT 12 13 11 47 | CONECT 13 12 14 8 48 | CONECT 14 13 49 | CONECT 15 4 16 7 50 | CONECT 16 15 17 18 51 | CONECT 17 16 52 | CONECT 18 16 19 53 | CONECT 19 20 21 18 54 | CONECT 20 19 55 | CONECT 21 19 22 30 56 | CONECT 22 21 23 57 | CONECT 23 22 24 58 | CONECT 24 23 29 25 59 | CONECT 25 24 26 60 | CONECT 26 25 27 61 | CONECT 27 26 28 62 | CONECT 28 29 27 63 | CONECT 29 30 28 24 64 | CONECT 30 21 29 65 | END 66 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_24-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F23 LIG L 1 40.246 15.047 -1.692 1.00 42.31 F 6 | HETATM 2 C16 LIG L 1 39.568 15.420 -0.554 1.00 28.85 C 7 | HETATM 3 C28 LIG L 1 38.372 16.109 -0.662 1.00 26.30 C 8 | HETATM 4 C32 LIG L 1 37.685 16.416 0.504 1.00 25.34 C 9 | HETATM 5 C31 LIG L 1 38.199 16.049 1.732 1.00 24.06 C 10 | HETATM 6 C27 LIG L 1 39.425 15.410 1.820 1.00 24.84 C 11 | HETATM 7 C14 LIG L 1 40.106 15.051 0.637 1.00 22.93 C 12 | HETATM 8 N9 LIG L 1 41.305 14.358 0.678 1.00 23.49 N 13 | HETATM 9 C6 LIG L 1 42.466 14.858 1.002 1.00 22.72 C 14 | HETATM 10 O15 LIG L 1 42.697 16.037 1.003 1.00 27.07 O 15 | HETATM 11 C7 LIG L 1 43.626 13.840 1.114 1.00 22.89 C 16 | HETATM 12 C17 LIG L 1 45.037 14.532 1.012 1.00 25.36 C 17 | HETATM 13 C29 LIG L 1 45.350 15.412 2.241 1.00 23.86 C 18 | HETATM 14 C33 LIG L 1 46.807 15.972 2.236 1.00 23.50 C 19 | HETATM 15 C35 LIG L 1 47.838 14.866 2.052 1.00 26.86 C 20 | HETATM 16 C34 LIG L 1 47.561 14.131 0.772 1.00 25.55 C 21 | HETATM 17 C30 LIG L 1 46.150 13.485 0.830 1.00 27.79 C 22 | HETATM 18 N1 LIG L 1 43.449 12.806 0.089 1.00 22.91 N 23 | HETATM 19 C2 LIG L 1 43.157 11.490 0.355 1.00 22.24 C 24 | HETATM 20 N3 LIG L 1 43.055 10.763 -0.728 1.00 22.02 N 25 | HETATM 21 C5 LIG L 1 43.254 11.650 -1.751 1.00 19.06 C 26 | HETATM 22 C10 LIG L 1 43.151 11.474 -3.117 1.00 22.22 C 27 | HETATM 23 C13 LIG L 1 43.404 12.583 -3.908 1.00 22.74 C 28 | HETATM 24 F21 LIG L 1 43.315 12.477 -5.219 1.00 23.31 F 29 | HETATM 25 C11 LIG L 1 43.635 13.802 -3.401 1.00 24.68 C 30 | HETATM 26 F20 LIG L 1 43.828 14.853 -4.296 1.00 27.31 F 31 | HETATM 27 C8 LIG L 1 43.676 14.035 -2.054 1.00 23.15 C 32 | HETATM 28 C4 LIG L 1 43.441 12.944 -1.243 1.00 21.09 C 33 | HETATM 29 C12 LIG L 1 43.020 10.982 1.707 1.00 25.04 C 34 | HETATM 30 C18 LIG L 1 41.809 11.055 2.388 1.00 27.21 C 35 | HETATM 31 C25 LIG L 1 41.708 10.652 3.731 1.00 28.17 C 36 | HETATM 32 C22 LIG L 1 42.796 10.099 4.325 1.00 32.63 C 37 | HETATM 33 CL26 LIG L 1 42.705 9.551 5.958 1.00 35.74 Cl 38 | HETATM 34 C24 LIG L 1 43.996 9.998 3.662 1.00 30.89 C 39 | HETATM 35 C19 LIG L 1 44.106 10.444 2.364 1.00 30.48 C 40 | CONECT 1 2 41 | CONECT 2 7 1 3 42 | CONECT 3 2 4 43 | CONECT 4 3 5 44 | CONECT 5 6 4 45 | CONECT 6 7 5 46 | CONECT 7 6 8 2 47 | CONECT 8 7 9 48 | CONECT 9 11 10 8 49 | CONECT 10 9 50 | CONECT 11 12 9 18 51 | CONECT 12 11 17 13 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 14 16 55 | CONECT 16 17 15 56 | CONECT 17 12 16 57 | CONECT 18 19 28 11 58 | CONECT 19 29 18 20 59 | CONECT 20 19 21 60 | CONECT 21 22 28 20 61 | CONECT 22 21 23 62 | CONECT 23 22 25 24 63 | CONECT 24 23 64 | CONECT 25 26 27 23 65 | CONECT 26 25 66 | CONECT 27 25 28 67 | CONECT 28 18 21 27 68 | CONECT 29 19 30 35 69 | CONECT 30 29 31 70 | CONECT 31 30 32 71 | CONECT 32 31 33 34 72 | CONECT 33 32 73 | CONECT 34 35 32 74 | CONECT 35 29 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_24-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F23 LIG L 2 40.361 14.863 -1.301 1.00 42.20 F 6 | HETATM 2 C16 LIG L 2 39.633 15.152 -0.242 1.00 38.21 C 7 | HETATM 3 C28 LIG L 2 38.438 15.840 -0.424 1.00 36.00 C 8 | HETATM 4 C32 LIG L 2 37.700 16.128 0.700 1.00 32.20 C 9 | HETATM 5 C31 LIG L 2 38.120 15.704 1.955 1.00 35.67 C 10 | HETATM 6 C27 LIG L 2 39.343 15.034 2.120 1.00 33.50 C 11 | HETATM 7 C14 LIG L 2 40.086 14.712 0.997 1.00 31.57 C 12 | HETATM 8 N9 LIG L 2 41.284 14.006 1.103 1.00 35.25 N 13 | HETATM 9 C6 LIG L 2 42.517 14.518 1.016 1.00 30.84 C 14 | HETATM 10 O15 LIG L 2 42.730 15.695 0.786 1.00 31.22 O 15 | HETATM 11 C7 LIG L 2 43.660 13.494 1.178 1.00 27.17 C 16 | HETATM 12 C17 LIG L 2 45.076 14.165 1.188 1.00 27.06 C 17 | HETATM 13 C29 LIG L 2 45.249 15.013 2.434 1.00 29.47 C 18 | HETATM 14 C33 LIG L 2 46.659 15.679 2.473 1.00 27.83 C 19 | HETATM 15 C35 LIG L 2 47.757 14.631 2.397 1.00 27.51 C 20 | HETATM 16 C34 LIG L 2 47.610 13.785 1.174 1.00 26.87 C 21 | HETATM 17 C30 LIG L 2 46.178 13.126 1.136 1.00 26.15 C 22 | HETATM 18 N1 LIG L 2 43.544 12.463 0.135 1.00 25.80 N 23 | HETATM 19 C2 LIG L 2 43.237 11.160 0.370 1.00 23.73 C 24 | HETATM 20 N3 LIG L 2 43.095 10.470 -0.741 1.00 23.06 N 25 | HETATM 21 C5 LIG L 2 43.318 11.381 -1.738 1.00 20.99 C 26 | HETATM 22 C10 LIG L 2 43.381 11.196 -3.114 1.00 22.75 C 27 | HETATM 23 C13 LIG L 2 43.597 12.298 -3.894 1.00 24.77 C 28 | HETATM 24 F21 LIG L 2 43.564 12.186 -5.198 1.00 28.19 F 29 | HETATM 25 C11 LIG L 2 43.821 13.520 -3.360 1.00 27.53 C 30 | HETATM 26 F20 LIG L 2 44.086 14.516 -4.175 1.00 31.15 F 31 | HETATM 27 C8 LIG L 2 43.845 13.719 -2.010 1.00 25.26 C 32 | HETATM 28 C4 LIG L 2 43.565 12.619 -1.219 1.00 22.84 C 33 | HETATM 29 C12 LIG L 2 43.033 10.642 1.706 1.00 31.55 C 34 | HETATM 30 C18 LIG L 2 41.758 10.591 2.230 1.00 32.34 C 35 | HETATM 31 C25 LIG L 2 41.548 10.186 3.523 1.00 32.90 C 36 | HETATM 32 C22 LIG L 2 42.621 9.827 4.296 1.00 36.80 C 37 | HETATM 33 CL26 LIG L 2 42.355 9.337 5.918 1.00 39.90 Cl 38 | HETATM 34 C24 LIG L 2 43.885 9.890 3.819 1.00 35.84 C 39 | HETATM 35 C19 LIG L 2 44.098 10.312 2.525 1.00 34.94 C 40 | CONECT 1 2 41 | CONECT 2 7 3 1 42 | CONECT 3 2 4 43 | CONECT 4 3 5 44 | CONECT 5 6 4 45 | CONECT 6 7 5 46 | CONECT 7 6 8 2 47 | CONECT 8 7 9 48 | CONECT 9 10 11 8 49 | CONECT 10 9 50 | CONECT 11 12 9 18 51 | CONECT 12 11 17 13 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 14 16 55 | CONECT 16 17 15 56 | CONECT 17 12 16 57 | CONECT 18 19 28 11 58 | CONECT 19 29 18 20 59 | CONECT 20 19 21 60 | CONECT 21 22 28 20 61 | CONECT 22 23 21 62 | CONECT 23 22 25 24 63 | CONECT 24 23 64 | CONECT 25 23 27 26 65 | CONECT 26 25 66 | CONECT 27 25 28 67 | CONECT 28 18 21 27 68 | CONECT 29 35 19 30 69 | CONECT 30 29 31 70 | CONECT 31 30 32 71 | CONECT 32 34 31 33 72 | CONECT 33 32 73 | CONECT 34 35 32 74 | CONECT 35 29 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_25-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 1 43.308 12.361 -3.908 1.00 31.88 C 6 | HETATM 2 C2 LIG L 1 43.594 13.619 -3.420 1.00 31.38 C 7 | HETATM 3 C3 LIG L 1 43.663 13.873 -2.055 1.00 28.36 C 8 | HETATM 4 C8 LIG L 1 43.454 12.794 -1.225 1.00 29.44 C 9 | HETATM 5 C7 LIG L 1 43.190 11.517 -1.701 1.00 29.93 C 10 | HETATM 6 C4 LIG L 1 43.117 11.290 -3.073 1.00 30.99 C 11 | HETATM 7 N11 LIG L 1 43.001 10.632 -0.646 1.00 31.65 N 12 | HETATM 8 C10 LIG L 1 43.185 11.348 0.440 1.00 32.31 C 13 | HETATM 9 N9 LIG L 1 43.485 12.658 0.163 1.00 30.66 N 14 | HETATM 10 C19 LIG L 1 43.617 13.729 1.167 1.00 31.33 C 15 | HETATM 11 C20 LIG L 1 44.971 14.413 1.056 1.00 32.21 C 16 | HETATM 12 C24 LIG L 1 45.275 15.241 2.301 1.00 31.49 C 17 | HETATM 13 C25 LIG L 1 46.682 15.814 2.280 1.00 32.71 C 18 | HETATM 14 C26 LIG L 1 47.711 14.719 2.138 1.00 32.18 C 19 | HETATM 15 C27 LIG L 1 47.500 13.972 0.883 1.00 32.53 C 20 | HETATM 16 C28 LIG L 1 46.094 13.364 0.833 1.00 33.39 C 21 | HETATM 17 C21 LIG L 1 42.408 14.756 1.007 1.00 31.45 C 22 | HETATM 18 O23 LIG L 1 42.567 15.949 1.199 1.00 37.62 O 23 | HETATM 19 N22 LIG L 1 41.246 14.234 0.593 1.00 29.72 N 24 | HETATM 20 C29 LIG L 1 40.089 14.995 0.398 1.00 30.93 C 25 | HETATM 21 C30 LIG L 1 39.318 15.363 1.524 1.00 33.58 C 26 | HETATM 22 C31 LIG L 1 38.142 16.092 1.372 1.00 32.49 C 27 | HETATM 23 C32 LIG L 1 37.736 16.495 0.111 1.00 32.28 C 28 | HETATM 24 C33 LIG L 1 38.468 16.123 -1.000 1.00 33.22 C 29 | HETATM 25 C34 LIG L 1 39.645 15.364 -0.867 1.00 32.75 C 30 | HETATM 26 C35 LIG L 1 39.736 14.969 2.840 1.00 38.43 C 31 | HETATM 27 N36 LIG L 1 40.108 14.635 3.865 1.00 45.18 N 32 | HETATM 28 C12 LIG L 1 43.031 10.819 1.806 1.00 33.32 C 33 | HETATM 29 C13 LIG L 1 41.857 11.100 2.509 1.00 32.93 C 34 | HETATM 30 C14 LIG L 1 41.693 10.682 3.813 1.00 31.74 C 35 | HETATM 31 C15 LIG L 1 42.690 9.962 4.413 1.00 33.52 C 36 | HETATM 32 C16 LIG L 1 43.861 9.672 3.747 1.00 36.44 C 37 | HETATM 33 C17 LIG L 1 44.033 10.113 2.443 1.00 34.58 C 38 | HETATM 34 CL18 LIG L 1 42.496 9.456 6.070 1.00 39.34 Cl 39 | HETATM 35 F6 LIG L 1 43.817 14.612 -4.313 1.00 31.46 F 40 | HETATM 36 F5 LIG L 1 43.242 12.181 -5.240 1.00 33.00 F 41 | CONECT 1 2 36 6 42 | CONECT 2 1 35 3 43 | CONECT 3 2 4 44 | CONECT 4 3 5 9 45 | CONECT 5 6 4 7 46 | CONECT 6 1 5 47 | CONECT 7 8 5 48 | CONECT 8 9 28 7 49 | CONECT 9 8 10 4 50 | CONECT 10 9 11 17 51 | CONECT 11 10 12 16 52 | CONECT 12 11 13 53 | CONECT 13 12 14 54 | CONECT 14 13 15 55 | CONECT 15 14 16 56 | CONECT 16 11 15 57 | CONECT 17 10 18 19 58 | CONECT 18 17 59 | CONECT 19 17 20 60 | CONECT 20 25 21 19 61 | CONECT 21 20 26 22 62 | CONECT 22 21 23 63 | CONECT 23 22 24 64 | CONECT 24 23 25 65 | CONECT 25 20 24 66 | CONECT 26 21 27 67 | CONECT 27 26 68 | CONECT 28 8 33 29 69 | CONECT 29 28 30 70 | CONECT 30 29 31 71 | CONECT 31 30 34 32 72 | CONECT 32 31 33 73 | CONECT 33 28 32 74 | CONECT 34 31 75 | CONECT 35 2 76 | CONECT 36 1 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_25-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 2 43.582 12.193 -3.863 1.00 25.17 C 6 | HETATM 2 C2 LIG L 2 43.812 13.429 -3.354 1.00 23.78 C 7 | HETATM 3 C3 LIG L 2 43.774 13.678 -2.008 1.00 25.82 C 8 | HETATM 4 C8 LIG L 2 43.507 12.615 -1.203 1.00 27.11 C 9 | HETATM 5 C7 LIG L 2 43.258 11.339 -1.685 1.00 25.39 C 10 | HETATM 6 C4 LIG L 2 43.302 11.113 -3.054 1.00 25.03 C 11 | HETATM 7 N11 LIG L 2 43.004 10.462 -0.627 1.00 26.90 N 12 | HETATM 8 C10 LIG L 2 43.075 11.213 0.455 1.00 30.18 C 13 | HETATM 9 N9 LIG L 2 43.417 12.510 0.173 1.00 31.17 N 14 | HETATM 10 C19 LIG L 2 43.499 13.601 1.158 1.00 35.54 C 15 | HETATM 11 C20 LIG L 2 44.866 14.245 1.184 1.00 34.74 C 16 | HETATM 12 C24 LIG L 2 45.092 14.947 2.523 1.00 34.76 C 17 | HETATM 13 C25 LIG L 2 46.483 15.512 2.642 1.00 36.80 C 18 | HETATM 14 C26 LIG L 2 47.515 14.417 2.469 1.00 36.64 C 19 | HETATM 15 C27 LIG L 2 47.361 13.755 1.128 1.00 35.14 C 20 | HETATM 16 C28 LIG L 2 45.958 13.200 0.948 1.00 36.44 C 21 | HETATM 17 C21 LIG L 2 42.357 14.636 0.877 1.00 37.30 C 22 | HETATM 18 O23 LIG L 2 42.542 15.838 0.987 1.00 40.31 O 23 | HETATM 19 N22 LIG L 2 41.190 14.102 0.479 1.00 40.91 N 24 | HETATM 20 C29 LIG L 2 40.061 14.898 0.172 1.00 41.49 C 25 | HETATM 21 C30 LIG L 2 39.275 15.382 1.234 1.00 39.53 C 26 | HETATM 22 C31 LIG L 2 38.164 16.173 0.989 1.00 37.80 C 27 | HETATM 23 C32 LIG L 2 37.807 16.485 -0.305 1.00 35.86 C 28 | HETATM 24 C33 LIG L 2 38.564 16.024 -1.357 1.00 38.58 C 29 | HETATM 25 C34 LIG L 2 39.696 15.229 -1.137 1.00 39.25 C 30 | HETATM 26 C35 LIG L 2 39.619 15.070 2.588 1.00 40.18 C 31 | HETATM 27 N36 LIG L 2 39.869 14.859 3.675 1.00 52.00 N 32 | HETATM 28 C12 LIG L 2 42.920 10.697 1.819 1.00 31.94 C 33 | HETATM 29 C13 LIG L 2 41.730 10.828 2.502 1.00 36.15 C 34 | HETATM 30 C14 LIG L 2 41.601 10.383 3.809 1.00 37.85 C 35 | HETATM 31 C15 LIG L 2 42.677 9.800 4.426 1.00 38.85 C 36 | HETATM 32 C16 LIG L 2 43.879 9.665 3.776 1.00 38.36 C 37 | HETATM 33 C17 LIG L 2 44.003 10.141 2.477 1.00 35.67 C 38 | HETATM 34 CL18 LIG L 2 42.513 9.224 6.047 1.00 44.67 Cl 39 | HETATM 35 F6 LIG L 2 44.062 14.422 -4.204 1.00 21.72 F 40 | HETATM 36 F5 LIG L 2 43.603 12.037 -5.207 1.00 27.48 F 41 | CONECT 1 6 2 36 42 | CONECT 2 1 3 35 43 | CONECT 3 2 4 44 | CONECT 4 3 5 9 45 | CONECT 5 6 7 4 46 | CONECT 6 1 5 47 | CONECT 7 8 5 48 | CONECT 8 9 7 28 49 | CONECT 9 8 10 4 50 | CONECT 10 9 17 11 51 | CONECT 11 10 12 16 52 | CONECT 12 11 13 53 | CONECT 13 12 14 54 | CONECT 14 13 15 55 | CONECT 15 14 16 56 | CONECT 16 11 15 57 | CONECT 17 10 18 19 58 | CONECT 18 17 59 | CONECT 19 17 20 60 | CONECT 20 19 21 25 61 | CONECT 21 20 26 22 62 | CONECT 22 21 23 63 | CONECT 23 22 24 64 | CONECT 24 23 25 65 | CONECT 25 20 24 66 | CONECT 26 21 27 67 | CONECT 27 26 68 | CONECT 28 8 29 33 69 | CONECT 29 28 30 70 | CONECT 30 29 31 71 | CONECT 31 30 34 32 72 | CONECT 32 31 33 73 | CONECT 33 28 32 74 | CONECT 34 31 75 | CONECT 35 2 76 | CONECT 36 1 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_29-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C7 LIG L 1 43.779 13.979 1.034 1.00 26.71 C 6 | HETATM 2 C13 LIG L 1 42.808 15.135 0.778 1.00 25.00 C 7 | HETATM 3 O16 LIG L 1 41.541 14.548 0.461 1.00 27.21 O 8 | HETATM 4 C24 LIG L 1 40.490 15.377 0.107 1.00 29.02 C 9 | HETATM 5 C27 LIG L 1 40.659 16.736 -0.070 1.00 26.76 C 10 | HETATM 6 C20 LIG L 1 39.560 17.541 -0.374 1.00 26.10 C 11 | HETATM 7 C14 LIG L 1 38.292 17.009 -0.543 1.00 26.60 C 12 | HETATM 8 C21 LIG L 1 38.143 15.639 -0.358 1.00 28.02 C 13 | HETATM 9 C28 LIG L 1 39.227 14.826 -0.067 1.00 26.51 C 14 | HETATM 10 C12 LIG L 1 37.134 17.900 -0.928 1.00 25.20 C 15 | HETATM 11 O15 LIG L 1 36.060 17.298 -1.300 1.00 30.26 O 16 | HETATM 12 O25 LIG L 1 37.181 19.134 -0.872 1.00 26.62 O 17 | HETATM 13 C17 LIG L 1 45.235 14.461 0.996 1.00 28.08 C 18 | HETATM 14 C32 LIG L 1 45.452 15.616 1.965 1.00 27.28 C 19 | HETATM 15 C34 LIG L 1 46.901 16.105 1.959 1.00 28.68 C 20 | HETATM 16 C36 LIG L 1 47.837 14.974 2.308 1.00 27.14 C 21 | HETATM 17 C35 LIG L 1 47.672 13.851 1.322 1.00 27.34 C 22 | HETATM 18 C33 LIG L 1 46.219 13.338 1.308 1.00 28.41 C 23 | HETATM 19 N1 LIG L 1 43.556 12.923 0.038 1.00 24.30 N 24 | HETATM 20 C4 LIG L 1 43.581 13.001 -1.355 1.00 23.05 C 25 | HETATM 21 C6 LIG L 1 43.927 14.015 -2.202 1.00 25.97 C 26 | HETATM 22 C9 LIG L 1 43.871 13.734 -3.540 1.00 24.00 C 27 | HETATM 23 C11 LIG L 1 43.496 12.489 -4.012 1.00 25.92 C 28 | HETATM 24 C8 LIG L 1 43.155 11.450 -3.177 1.00 22.87 C 29 | HETATM 25 C5 LIG L 1 43.203 11.733 -1.809 1.00 24.70 C 30 | HETATM 26 N3 LIG L 1 42.963 10.905 -0.733 1.00 24.71 N 31 | HETATM 27 C2 LIG L 1 43.110 11.660 0.331 1.00 23.36 C 32 | HETATM 28 C10 LIG L 1 42.916 11.178 1.715 1.00 25.68 C 33 | HETATM 29 C18 LIG L 1 41.722 11.454 2.379 1.00 26.99 C 34 | HETATM 30 C30 LIG L 1 41.548 11.097 3.714 1.00 26.89 C 35 | HETATM 31 C26 LIG L 1 42.580 10.508 4.391 1.00 30.04 C 36 | HETATM 32 C29 LIG L 1 43.780 10.257 3.771 1.00 29.41 C 37 | HETATM 33 C19 LIG L 1 43.957 10.658 2.449 1.00 31.76 C 38 | HETATM 34 CL31 LIG L 1 42.363 10.032 6.064 1.00 32.38 Cl 39 | HETATM 35 F23 LIG L 1 43.469 12.301 -5.299 1.00 27.08 F 40 | HETATM 36 F22 LIG L 1 44.172 14.757 -4.462 1.00 27.75 F 41 | CONECT 1 2 13 19 42 | CONECT 2 1 3 43 | CONECT 3 2 4 44 | CONECT 4 9 3 5 45 | CONECT 5 6 4 46 | CONECT 6 7 5 47 | CONECT 7 10 8 6 48 | CONECT 8 7 9 49 | CONECT 9 8 4 50 | CONECT 10 12 11 7 51 | CONECT 11 10 52 | CONECT 12 10 53 | CONECT 13 14 1 18 54 | CONECT 14 13 15 55 | CONECT 15 14 16 56 | CONECT 16 15 17 57 | CONECT 17 18 16 58 | CONECT 18 13 17 59 | CONECT 19 27 20 1 60 | CONECT 20 19 25 21 61 | CONECT 21 20 22 62 | CONECT 22 23 21 36 63 | CONECT 23 24 35 22 64 | CONECT 24 23 25 65 | CONECT 25 20 24 26 66 | CONECT 26 27 25 67 | CONECT 27 28 19 26 68 | CONECT 28 29 33 27 69 | CONECT 29 28 30 70 | CONECT 30 29 31 71 | CONECT 31 30 32 34 72 | CONECT 32 33 31 73 | CONECT 33 28 32 74 | CONECT 34 31 75 | CONECT 35 23 76 | CONECT 36 22 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_29-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C7 LIG L 2 43.575 13.842 0.989 1.00 30.81 C 6 | HETATM 2 C13 LIG L 2 42.621 14.973 0.653 1.00 33.60 C 7 | HETATM 3 O16 LIG L 2 41.322 14.389 0.412 1.00 33.71 O 8 | HETATM 4 C24 LIG L 2 40.270 15.241 0.099 1.00 33.98 C 9 | HETATM 5 C27 LIG L 2 40.444 16.614 -0.050 1.00 31.89 C 10 | HETATM 6 C20 LIG L 2 39.361 17.426 -0.343 1.00 29.74 C 11 | HETATM 7 C14 LIG L 2 38.096 16.898 -0.511 1.00 29.60 C 12 | HETATM 8 C21 LIG L 2 37.923 15.528 -0.337 1.00 32.56 C 13 | HETATM 9 C28 LIG L 2 39.001 14.699 -0.070 1.00 32.59 C 14 | HETATM 10 C12 LIG L 2 36.962 17.786 -0.871 1.00 30.85 C 15 | HETATM 11 O15 LIG L 2 35.893 17.155 -1.275 1.00 31.98 O 16 | HETATM 12 O25 LIG L 2 37.074 19.001 -0.830 1.00 28.33 O 17 | HETATM 13 C17 LIG L 2 45.033 14.307 1.165 1.00 32.38 C 18 | HETATM 14 C32 LIG L 2 45.144 15.324 2.296 1.00 34.45 C 19 | HETATM 15 C34 LIG L 2 46.580 15.828 2.493 1.00 37.85 C 20 | HETATM 16 C36 LIG L 2 47.556 14.682 2.715 1.00 35.20 C 21 | HETATM 17 C35 LIG L 2 47.443 13.633 1.600 1.00 35.00 C 22 | HETATM 18 C33 LIG L 2 45.987 13.153 1.437 1.00 32.18 C 23 | HETATM 19 N1 LIG L 2 43.403 12.816 -0.029 1.00 28.57 N 24 | HETATM 20 C4 LIG L 2 43.538 12.874 -1.409 1.00 28.13 C 25 | HETATM 21 C6 LIG L 2 43.897 13.908 -2.248 1.00 29.74 C 26 | HETATM 22 C9 LIG L 2 43.930 13.618 -3.577 1.00 27.95 C 27 | HETATM 23 C11 LIG L 2 43.597 12.361 -4.065 1.00 26.82 C 28 | HETATM 24 C8 LIG L 2 43.227 11.331 -3.230 1.00 26.47 C 29 | HETATM 25 C5 LIG L 2 43.184 11.609 -1.867 1.00 24.32 C 30 | HETATM 26 N3 LIG L 2 42.816 10.794 -0.796 1.00 25.34 N 31 | HETATM 27 C2 LIG L 2 42.977 11.543 0.262 1.00 27.86 C 32 | HETATM 28 C10 LIG L 2 42.676 11.115 1.626 1.00 32.00 C 33 | HETATM 29 C18 LIG L 2 41.410 11.372 2.129 1.00 35.64 C 34 | HETATM 30 C30 LIG L 2 41.096 11.074 3.439 1.00 36.46 C 35 | HETATM 31 C26 LIG L 2 42.063 10.542 4.253 1.00 41.23 C 36 | HETATM 32 C29 LIG L 2 43.339 10.296 3.792 1.00 38.84 C 37 | HETATM 33 C19 LIG L 2 43.648 10.612 2.480 1.00 38.18 C 38 | HETATM 34 CL31 LIG L 2 41.651 10.151 5.890 1.00 48.52 Cl 39 | HETATM 35 F23 LIG L 2 43.620 12.135 -5.377 1.00 31.00 F 40 | HETATM 36 F22 LIG L 2 44.285 14.569 -4.400 1.00 30.04 F 41 | CONECT 1 2 13 19 42 | CONECT 2 3 1 43 | CONECT 3 2 4 44 | CONECT 4 3 5 9 45 | CONECT 5 6 4 46 | CONECT 6 7 5 47 | CONECT 7 10 6 8 48 | CONECT 8 7 9 49 | CONECT 9 8 4 50 | CONECT 10 7 11 12 51 | CONECT 11 10 52 | CONECT 12 10 53 | CONECT 13 1 14 18 54 | CONECT 14 13 15 55 | CONECT 15 14 16 56 | CONECT 16 15 17 57 | CONECT 17 18 16 58 | CONECT 18 13 17 59 | CONECT 19 27 20 1 60 | CONECT 20 25 19 21 61 | CONECT 21 20 22 62 | CONECT 22 23 21 36 63 | CONECT 23 35 24 22 64 | CONECT 24 23 25 65 | CONECT 25 20 24 26 66 | CONECT 26 27 25 67 | CONECT 27 28 19 26 68 | CONECT 28 33 27 29 69 | CONECT 29 28 30 70 | CONECT 30 29 31 71 | CONECT 31 34 32 30 72 | CONECT 32 33 31 73 | CONECT 33 28 32 74 | CONECT 34 31 75 | CONECT 35 23 76 | CONECT 36 22 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_3-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F27 LIG L 1 41.227 10.799 8.174 1.00 62.11 F 6 | HETATM 2 C26 LIG L 1 41.505 10.701 6.881 1.00 53.81 C 7 | HETATM 3 C24 LIG L 1 42.047 9.538 6.425 1.00 60.20 C 8 | HETATM 4 C21 LIG L 1 42.325 9.422 5.087 1.00 59.58 C 9 | HETATM 5 C18 LIG L 1 41.995 10.433 4.196 1.00 56.74 C 10 | HETATM 6 C15 LIG L 1 42.328 10.252 2.809 1.00 52.25 C 11 | HETATM 7 C11 LIG L 1 42.373 11.185 1.886 1.00 52.66 C 12 | HETATM 8 C6 LIG L 1 42.782 10.840 0.568 1.00 56.32 C 13 | HETATM 9 O12 LIG L 1 43.010 9.685 0.239 1.00 61.52 O 14 | HETATM 10 N2 LIG L 1 42.968 11.833 -0.337 1.00 60.11 N 15 | HETATM 11 C1 LIG L 1 43.442 11.513 -1.685 1.00 63.04 C 16 | HETATM 12 C3 LIG L 1 43.068 12.565 -2.663 1.00 57.87 C 17 | HETATM 13 C7 LIG L 1 43.474 12.141 -4.053 1.00 67.26 C 18 | HETATM 14 C13 LIG L 1 44.964 11.959 -4.161 1.00 65.88 C 19 | HETATM 15 C8 LIG L 1 45.447 10.939 -3.167 1.00 68.84 C 20 | HETATM 16 C4 LIG L 1 44.980 11.290 -1.719 1.00 68.71 C 21 | HETATM 17 C5 LIG L 1 42.767 13.203 -0.009 1.00 63.02 C 22 | HETATM 18 O10 LIG L 1 43.709 13.965 0.050 1.00 58.88 O 23 | HETATM 19 N9 LIG L 1 41.477 13.565 0.150 1.00 59.34 N 24 | HETATM 20 C14 LIG L 1 41.120 14.902 0.565 1.00 57.33 C 25 | HETATM 21 C16 LIG L 1 40.109 15.541 -0.359 1.00 59.33 C 26 | HETATM 22 C19 LIG L 1 38.707 14.986 -0.145 1.00 60.48 C 27 | HETATM 23 C23 LIG L 1 38.296 15.073 1.284 1.00 57.71 C 28 | HETATM 24 C20 LIG L 1 39.254 14.320 2.155 1.00 59.53 C 29 | HETATM 25 C17 LIG L 1 40.627 14.888 2.042 1.00 60.02 C 30 | HETATM 26 C22 LIG L 1 41.449 11.613 4.716 1.00 62.05 C 31 | HETATM 27 C25 LIG L 1 41.202 11.744 6.073 1.00 57.06 C 32 | CONECT 1 2 33 | CONECT 2 3 27 1 34 | CONECT 3 4 2 35 | CONECT 4 5 3 36 | CONECT 5 6 26 4 37 | CONECT 6 7 5 38 | CONECT 7 8 6 39 | CONECT 8 7 10 9 40 | CONECT 9 8 41 | CONECT 10 11 17 8 42 | CONECT 11 16 12 10 43 | CONECT 12 11 13 44 | CONECT 13 14 12 45 | CONECT 14 13 15 46 | CONECT 15 14 16 47 | CONECT 16 11 15 48 | CONECT 17 19 10 18 49 | CONECT 18 17 50 | CONECT 19 20 17 51 | CONECT 20 25 19 21 52 | CONECT 21 20 22 53 | CONECT 22 21 23 54 | CONECT 23 22 24 55 | CONECT 24 25 23 56 | CONECT 25 20 24 57 | CONECT 26 5 27 58 | CONECT 27 26 2 59 | END 60 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_4-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C20 LIG L 1 37.812 9.633 6.020 1.00 58.75 C 6 | HETATM 2 C12 LIG L 1 38.582 10.223 4.901 1.00 56.59 C 7 | HETATM 3 O19 LIG L 1 38.113 10.024 3.654 1.00 57.46 O 8 | HETATM 4 N18 LIG L 1 38.975 10.685 2.727 1.00 53.49 N 9 | HETATM 5 C11 LIG L 1 39.900 11.261 3.455 1.00 52.48 C 10 | HETATM 6 C17 LIG L 1 40.972 11.987 2.745 1.00 52.79 C 11 | HETATM 7 C24 LIG L 1 41.669 11.338 1.728 1.00 54.06 C 12 | HETATM 8 C27 LIG L 1 42.673 11.984 1.028 1.00 58.32 C 13 | HETATM 9 C28 LIG L 1 42.966 13.293 1.344 1.00 66.28 C 14 | HETATM 10 CL29 LIG L 1 44.205 14.113 0.483 1.00101.33 Cl 15 | HETATM 11 C25 LIG L 1 42.292 13.973 2.327 1.00 60.02 C 16 | HETATM 12 C23 LIG L 1 41.309 13.318 3.021 1.00 55.67 C 17 | HETATM 13 CL26 LIG L 1 40.522 14.198 4.249 1.00 59.70 Cl 18 | HETATM 14 C5 LIG L 1 39.697 11.001 4.855 1.00 54.52 C 19 | HETATM 15 C2 LIG L 1 40.510 11.468 5.982 1.00 52.77 C 20 | HETATM 16 O6 LIG L 1 39.873 12.168 6.754 1.00 53.70 O 21 | HETATM 17 N1 LIG L 1 41.793 11.079 6.194 1.00 52.13 N 22 | HETATM 18 C3 LIG L 1 42.504 10.140 5.302 1.00 49.74 C 23 | HETATM 19 C7 LIG L 1 42.864 8.822 5.995 1.00 48.64 C 24 | HETATM 20 C13 LIG L 1 43.373 7.823 4.964 1.00 46.55 C 25 | HETATM 21 C21 LIG L 1 44.551 8.399 4.193 1.00 46.33 C 26 | HETATM 22 C14 LIG L 1 44.184 9.758 3.549 1.00 47.63 C 27 | HETATM 23 C8 LIG L 1 43.692 10.739 4.582 1.00 47.51 C 28 | HETATM 24 C4 LIG L 1 42.486 11.541 7.434 1.00 55.12 C 29 | HETATM 25 C9 LIG L 1 42.591 13.087 7.585 1.00 55.43 C 30 | HETATM 26 C15 LIG L 1 43.337 13.474 8.868 1.00 56.73 C 31 | HETATM 27 C22 LIG L 1 42.683 12.844 10.078 1.00 56.08 C 32 | HETATM 28 C16 LIG L 1 42.678 11.325 9.949 1.00 55.83 C 33 | HETATM 29 C10 LIG L 1 41.928 10.872 8.696 1.00 50.34 C 34 | CONECT 1 2 35 | CONECT 2 14 3 1 36 | CONECT 3 2 4 37 | CONECT 4 5 3 38 | CONECT 5 14 6 4 39 | CONECT 6 5 7 12 40 | CONECT 7 6 8 41 | CONECT 8 7 9 42 | CONECT 9 11 8 10 43 | CONECT 10 9 44 | CONECT 11 12 9 45 | CONECT 12 6 11 13 46 | CONECT 13 12 47 | CONECT 14 5 2 15 48 | CONECT 15 14 16 17 49 | CONECT 16 15 50 | CONECT 17 15 18 24 51 | CONECT 18 23 19 17 52 | CONECT 19 20 18 53 | CONECT 20 19 21 54 | CONECT 21 20 22 55 | CONECT 22 23 21 56 | CONECT 23 22 18 57 | CONECT 24 29 25 17 58 | CONECT 25 26 24 59 | CONECT 26 25 27 60 | CONECT 27 26 28 61 | CONECT 28 29 27 62 | CONECT 29 24 28 63 | END 64 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_5-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C31 LIG A 500 37.466 15.280 -0.065 1.00 53.13 C 6 | HETATM 2 C28 LIG A 500 38.393 15.841 0.910 1.00 50.15 C 7 | HETATM 3 O22 LIG A 500 39.560 14.731 1.149 1.00 53.71 O 8 | HETATM 4 C11 LIG A 500 40.284 14.774 2.291 1.00 49.11 C 9 | HETATM 5 O18 LIG A 500 40.342 15.737 2.994 1.00 52.12 O 10 | HETATM 6 C2 LIG A 500 41.114 13.527 2.490 1.00 52.60 C 11 | HETATM 7 C6 LIG A 500 41.508 12.926 1.389 1.00 54.15 C 12 | HETATM 8 N3 LIG A 500 42.154 11.765 1.238 1.00 51.19 N 13 | HETATM 9 C12 LIG A 500 42.012 10.694 2.240 1.00 49.54 C 14 | HETATM 10 C7 LIG A 500 42.988 10.861 3.416 1.00 52.06 C 15 | HETATM 11 C24 LIG A 500 44.444 10.920 2.970 1.00 52.88 C 16 | HETATM 12 C25 LIG A 500 42.833 9.622 4.318 1.00 61.59 C 17 | HETATM 13 C4 LIG A 500 42.607 12.161 4.216 1.00 49.74 C 18 | HETATM 14 C1 LIG A 500 41.794 13.337 3.758 1.00 48.77 C 19 | HETATM 15 N5 LIG A 500 41.692 14.234 4.819 1.00 54.21 N 20 | HETATM 16 C10 LIG A 500 42.360 13.743 5.910 1.00 50.32 C 21 | HETATM 17 C27 LIG A 500 42.534 14.340 7.150 1.00 50.68 C 22 | HETATM 18 C30 LIG A 500 43.324 13.690 8.090 1.00 58.45 C 23 | HETATM 19 C29 LIG A 500 43.895 12.455 7.811 1.00 57.48 C 24 | HETATM 20 C26 LIG A 500 43.733 11.872 6.575 1.00 58.99 C 25 | HETATM 21 C9 LIG A 500 42.971 12.508 5.609 1.00 58.07 C 26 | HETATM 22 C8 LIG A 500 42.934 11.532 0.063 1.00 52.34 C 27 | HETATM 23 O16 LIG A 500 43.478 10.454 -0.089 1.00 54.83 O 28 | HETATM 24 C13 LIG A 500 43.167 12.565 -0.955 1.00 50.03 C 29 | HETATM 25 C19 LIG A 500 43.560 13.866 -0.645 1.00 59.63 C 30 | HETATM 26 C20 LIG A 500 43.844 14.772 -1.647 1.00 55.83 C 31 | HETATM 27 C17 LIG A 500 43.774 14.350 -2.952 1.00 58.06 C 32 | HETATM 28 F23 LIG A 500 44.078 15.195 -3.966 1.00 56.42 F 33 | HETATM 29 C15 LIG A 500 43.431 13.067 -3.247 1.00 54.54 C 34 | HETATM 30 F21 LIG A 500 43.369 12.691 -4.539 1.00 57.81 F 35 | HETATM 31 C14 LIG A 500 43.132 12.166 -2.274 1.00 51.91 C 36 | CONECT 1 2 37 | CONECT 2 1 3 38 | CONECT 3 4 2 39 | CONECT 4 6 5 3 40 | CONECT 5 4 41 | CONECT 6 14 4 7 42 | CONECT 7 6 8 43 | CONECT 8 9 7 22 44 | CONECT 9 8 10 45 | CONECT 10 9 11 12 13 46 | CONECT 11 10 47 | CONECT 12 10 48 | CONECT 13 14 21 10 49 | CONECT 14 6 15 13 50 | CONECT 15 14 16 51 | CONECT 16 21 15 17 52 | CONECT 17 16 18 53 | CONECT 18 17 19 54 | CONECT 19 20 18 55 | CONECT 20 21 19 56 | CONECT 21 16 20 13 57 | CONECT 22 24 8 23 58 | CONECT 23 22 59 | CONECT 24 22 25 31 60 | CONECT 25 24 26 61 | CONECT 26 27 25 62 | CONECT 27 29 26 28 63 | CONECT 28 27 64 | CONECT 29 31 27 30 65 | CONECT 30 29 66 | CONECT 31 24 29 67 | END 68 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_5-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C31 LIG C 500 37.909 14.810 -0.257 1.00 69.92 C 6 | HETATM 2 C28 LIG C 500 38.374 15.165 1.139 1.00 71.99 C 7 | HETATM 3 O22 LIG C 500 39.382 14.071 1.590 1.00 76.95 O 8 | HETATM 4 C11 LIG C 500 39.968 14.194 2.816 1.00 70.08 C 9 | HETATM 5 O18 LIG C 500 39.706 15.054 3.626 1.00 77.91 O 10 | HETATM 6 C2 LIG C 500 40.981 13.159 3.018 1.00 68.89 C 11 | HETATM 7 C6 LIG C 500 41.575 12.723 1.921 1.00 68.72 C 12 | HETATM 8 N3 LIG C 500 42.060 11.468 1.722 1.00 68.37 N 13 | HETATM 9 C12 LIG C 500 41.759 10.416 2.712 1.00 73.62 C 14 | HETATM 10 C7 LIG C 500 42.532 10.478 4.041 1.00 81.40 C 15 | HETATM 11 C24 LIG C 500 44.047 10.388 3.805 1.00 89.89 C 16 | HETATM 12 C25 LIG C 500 42.097 9.243 4.844 1.00 80.76 C 17 | HETATM 13 C4 LIG C 500 42.199 11.748 4.842 1.00 73.45 C 18 | HETATM 14 C1 LIG C 500 41.462 12.951 4.359 1.00 70.92 C 19 | HETATM 15 N5 LIG C 500 41.342 13.846 5.453 1.00 74.73 N 20 | HETATM 16 C10 LIG C 500 41.943 13.260 6.586 1.00 73.16 C 21 | HETATM 17 C27 LIG C 500 42.085 13.747 7.896 1.00 77.86 C 22 | HETATM 18 C30 LIG C 500 42.743 12.969 8.850 1.00 76.29 C 23 | HETATM 19 C29 LIG C 500 43.254 11.725 8.521 1.00 78.08 C 24 | HETATM 20 C26 LIG C 500 43.124 11.233 7.245 1.00 79.34 C 25 | HETATM 21 C9 LIG C 500 42.485 11.995 6.278 1.00 74.10 C 26 | HETATM 22 C8 LIG C 500 42.783 11.139 0.528 1.00 69.86 C 27 | HETATM 23 O16 LIG C 500 43.148 9.996 0.366 1.00 72.90 O 28 | HETATM 24 C13 LIG C 500 43.072 12.158 -0.550 1.00 74.37 C 29 | HETATM 25 C19 LIG C 500 43.403 13.487 -0.269 1.00 75.51 C 30 | HETATM 26 C20 LIG C 500 43.649 14.388 -1.295 1.00 75.18 C 31 | HETATM 27 C17 LIG C 500 43.577 13.950 -2.589 1.00 76.58 C 32 | HETATM 28 F23 LIG C 500 43.827 14.813 -3.598 1.00 91.30 F 33 | HETATM 29 C15 LIG C 500 43.257 12.645 -2.878 1.00 70.34 C 34 | HETATM 30 F21 LIG C 500 43.208 12.250 -4.167 1.00 76.91 F 35 | HETATM 31 C14 LIG C 500 43.013 11.737 -1.883 1.00 73.31 C 36 | CONECT 1 2 37 | CONECT 2 3 1 38 | CONECT 3 4 2 39 | CONECT 4 3 5 6 40 | CONECT 5 4 41 | CONECT 6 14 4 7 42 | CONECT 7 6 8 43 | CONECT 8 9 7 22 44 | CONECT 9 8 10 45 | CONECT 10 9 11 12 13 46 | CONECT 11 10 47 | CONECT 12 10 48 | CONECT 13 14 21 10 49 | CONECT 14 15 13 6 50 | CONECT 15 14 16 51 | CONECT 16 15 21 17 52 | CONECT 17 16 18 53 | CONECT 18 17 19 54 | CONECT 19 20 18 55 | CONECT 20 19 21 56 | CONECT 21 16 20 13 57 | CONECT 22 24 23 8 58 | CONECT 23 22 59 | CONECT 24 22 31 25 60 | CONECT 25 24 26 61 | CONECT 26 27 25 62 | CONECT 27 29 26 28 63 | CONECT 28 27 64 | CONECT 29 31 27 30 65 | CONECT 30 29 66 | CONECT 31 24 29 67 | END 68 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_6-AA_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O13 LIG A 500 43.264 16.204 1.014 0.50 27.26 O 6 | HETATM 2 C5 LIG A 500 43.015 15.010 1.101 0.50 28.95 C 7 | HETATM 3 N10 LIG A 500 41.805 14.537 1.164 0.50 30.91 N 8 | HETATM 4 C18 LIG A 500 40.611 15.360 1.058 0.50 29.99 C 9 | HETATM 5 C27 LIG A 500 40.006 15.167 -0.318 0.50 29.40 C 10 | HETATM 6 C33 LIG A 500 38.685 15.939 -0.461 0.50 30.01 C 11 | HETATM 7 C34 LIG A 500 37.700 15.563 0.630 0.50 28.13 C 12 | HETATM 8 C32 LIG A 500 38.303 15.809 1.981 0.50 28.52 C 13 | HETATM 9 C26 LIG A 500 39.607 15.008 2.146 0.50 29.30 C 14 | HETATM 10 C6 LIG A 500 44.132 13.940 1.146 0.50 30.68 C 15 | HETATM 11 C14 LIG A 500 45.528 14.572 0.943 0.50 32.76 C 16 | HETATM 12 C23 LIG A 500 45.971 15.328 2.191 0.50 34.65 C 17 | HETATM 13 C30 LIG A 500 47.386 15.889 2.059 0.50 33.77 C 18 | HETATM 14 C35 LIG A 500 48.386 14.808 1.667 0.50 34.21 C 19 | HETATM 15 C31 LIG A 500 47.958 14.114 0.429 0.50 34.92 C 20 | HETATM 16 C22 LIG A 500 46.580 13.505 0.607 0.50 34.48 C 21 | HETATM 17 N2 LIG A 500 43.838 12.898 0.157 0.50 29.05 N 22 | HETATM 18 C7 LIG A 500 43.608 13.044 -1.203 0.50 27.82 C 23 | HETATM 19 C19 LIG A 500 43.615 14.136 -2.042 0.50 29.22 C 24 | HETATM 20 C28 LIG A 500 43.355 13.906 -3.380 0.50 27.68 C 25 | HETATM 21 C29 LIG A 500 43.086 12.641 -3.842 0.50 25.79 C 26 | HETATM 22 C21 LIG A 500 43.052 11.570 -2.989 0.50 26.03 C 27 | HETATM 23 C8 LIG A 500 43.329 11.773 -1.652 0.50 26.31 C 28 | HETATM 24 N3 LIG A 500 43.400 10.858 -0.614 0.50 27.60 N 29 | HETATM 25 C1 LIG A 500 43.692 11.566 0.436 0.50 29.98 C 30 | HETATM 26 C4 LIG A 500 43.739 10.997 1.771 0.50 30.58 C 31 | HETATM 27 C11 LIG A 500 44.910 10.533 2.332 0.50 31.33 C 32 | HETATM 28 C16 LIG A 500 44.918 9.975 3.593 0.50 29.94 C 33 | HETATM 29 C15 LIG A 500 43.741 9.902 4.320 0.50 32.09 C 34 | HETATM 30 O20 LIG A 500 43.764 9.376 5.589 0.50 30.10 O 35 | HETATM 31 C25 LIG A 500 42.575 9.532 6.391 0.50 29.70 C 36 | HETATM 32 C12 LIG A 500 42.547 10.369 3.784 0.50 31.67 C 37 | HETATM 33 C9 LIG A 500 42.552 10.901 2.508 0.50 31.45 C 38 | HETATM 34 O17 LIG A 500 41.416 11.410 1.886 0.50 31.53 O 39 | HETATM 35 C24 LIG A 500 40.164 11.201 2.507 0.50 30.99 C 40 | CONECT 1 2 41 | CONECT 2 3 1 10 42 | CONECT 3 4 2 43 | CONECT 4 5 9 3 44 | CONECT 5 4 6 45 | CONECT 6 5 7 46 | CONECT 7 8 6 47 | CONECT 8 9 7 48 | CONECT 9 4 8 49 | CONECT 10 11 2 17 50 | CONECT 11 16 12 10 51 | CONECT 12 11 13 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 16 14 55 | CONECT 16 11 15 56 | CONECT 17 25 10 18 57 | CONECT 18 19 17 23 58 | CONECT 19 18 20 59 | CONECT 20 19 21 60 | CONECT 21 22 20 61 | CONECT 22 21 23 62 | CONECT 23 22 18 24 63 | CONECT 24 25 23 64 | CONECT 25 24 26 17 65 | CONECT 26 25 27 33 66 | CONECT 27 26 28 67 | CONECT 28 27 29 68 | CONECT 29 32 30 28 69 | CONECT 30 29 31 70 | CONECT 31 30 71 | CONECT 32 29 33 72 | CONECT 33 32 26 34 73 | CONECT 34 35 33 74 | CONECT 35 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_6-AB_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O13 LIG A 500 43.112 16.190 0.117 0.50 39.33 O 6 | HETATM 2 C5 LIG A 500 42.849 15.078 0.560 0.50 35.97 C 7 | HETATM 3 N10 LIG A 500 41.628 14.668 0.836 0.50 38.04 N 8 | HETATM 4 C18 LIG A 500 40.436 15.483 0.714 0.50 36.09 C 9 | HETATM 5 C27 LIG A 500 39.793 15.265 -0.638 0.50 36.00 C 10 | HETATM 6 C33 LIG A 500 38.487 16.050 -0.754 0.50 35.68 C 11 | HETATM 7 C34 LIG A 500 37.526 15.692 0.363 0.50 33.20 C 12 | HETATM 8 C32 LIG A 500 38.161 15.924 1.707 0.50 33.69 C 13 | HETATM 9 C26 LIG A 500 39.465 15.137 1.835 0.50 34.49 C 14 | HETATM 10 C6 LIG A 500 43.927 14.008 0.739 0.50 36.89 C 15 | HETATM 11 C14 LIG A 500 45.349 14.608 0.658 0.50 37.19 C 16 | HETATM 12 C23 LIG A 500 45.711 15.313 1.970 0.50 37.70 C 17 | HETATM 13 C30 LIG A 500 47.169 15.768 2.017 0.50 36.62 C 18 | HETATM 14 C35 LIG A 500 48.108 14.622 1.725 0.50 36.93 C 19 | HETATM 15 C31 LIG A 500 47.813 14.045 0.402 0.50 38.49 C 20 | HETATM 16 C22 LIG A 500 46.386 13.517 0.348 0.50 39.33 C 21 | HETATM 17 N2 LIG A 500 43.686 12.949 -0.209 0.50 32.82 N 22 | HETATM 18 C7 LIG A 500 43.639 13.033 -1.591 0.50 33.53 C 23 | HETATM 19 C19 LIG A 500 43.878 14.057 -2.465 0.50 33.89 C 24 | HETATM 20 C28 LIG A 500 43.779 13.781 -3.814 0.50 32.10 C 25 | HETATM 21 C29 LIG A 500 43.437 12.525 -4.253 0.50 31.29 C 26 | HETATM 22 C21 LIG A 500 43.187 11.508 -3.363 0.50 31.79 C 27 | HETATM 23 C8 LIG A 500 43.282 11.773 -2.009 0.50 31.38 C 28 | HETATM 24 N3 LIG A 500 43.126 10.925 -0.921 0.50 33.13 N 29 | HETATM 25 C1 LIG A 500 43.363 11.669 0.123 0.50 35.00 C 30 | HETATM 26 C4 LIG A 500 43.175 11.214 1.504 0.50 35.08 C 31 | HETATM 27 C11 LIG A 500 41.928 11.404 2.094 0.50 37.30 C 32 | HETATM 28 C16 LIG A 500 41.690 11.035 3.397 0.50 36.11 C 33 | HETATM 29 C15 LIG A 500 42.705 10.451 4.131 0.50 38.79 C 34 | HETATM 30 O20 LIG A 500 42.242 10.163 5.395 0.50 42.19 O 35 | HETATM 31 C25 LIG A 500 42.898 9.157 6.135 0.50 42.16 C 36 | HETATM 32 C12 LIG A 500 43.968 10.261 3.573 0.50 39.42 C 37 | HETATM 33 C9 LIG A 500 44.191 10.642 2.261 0.50 39.43 C 38 | HETATM 34 O17 LIG A 500 45.387 10.528 1.650 0.50 40.58 O 39 | HETATM 35 C24 LIG A 500 46.538 10.755 2.463 0.50 44.01 C 40 | CONECT 1 2 41 | CONECT 2 1 3 10 42 | CONECT 3 4 2 43 | CONECT 4 9 5 3 44 | CONECT 5 4 6 45 | CONECT 6 5 7 46 | CONECT 7 8 6 47 | CONECT 8 9 7 48 | CONECT 9 4 8 49 | CONECT 10 11 2 17 50 | CONECT 11 16 12 10 51 | CONECT 12 11 13 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 16 14 55 | CONECT 16 11 15 56 | CONECT 17 25 10 18 57 | CONECT 18 19 23 17 58 | CONECT 19 20 18 59 | CONECT 20 19 21 60 | CONECT 21 22 20 61 | CONECT 22 23 21 62 | CONECT 23 22 18 24 63 | CONECT 24 25 23 64 | CONECT 25 24 17 26 65 | CONECT 26 25 27 33 66 | CONECT 27 28 26 67 | CONECT 28 27 29 68 | CONECT 29 32 28 30 69 | CONECT 30 29 31 70 | CONECT 31 30 71 | CONECT 32 33 29 72 | CONECT 33 32 26 34 73 | CONECT 34 35 33 74 | CONECT 35 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_6-CA_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O13 LIG C 500 43.124 15.890 0.350 0.50 40.84 O 6 | HETATM 2 C5 LIG C 500 42.778 14.750 0.645 0.50 41.60 C 7 | HETATM 3 N10 LIG C 500 41.509 14.389 0.884 0.50 45.64 N 8 | HETATM 4 C18 LIG C 500 40.382 15.317 0.813 0.50 47.29 C 9 | HETATM 5 C27 LIG C 500 39.738 15.252 -0.559 0.50 49.39 C 10 | HETATM 6 C33 LIG C 500 38.445 16.046 -0.617 0.50 49.58 C 11 | HETATM 7 C34 LIG C 500 37.501 15.634 0.470 0.50 49.72 C 12 | HETATM 8 C32 LIG C 500 38.127 15.817 1.798 0.50 49.58 C 13 | HETATM 9 C26 LIG C 500 39.383 14.981 1.914 0.50 48.80 C 14 | HETATM 10 C6 LIG C 500 43.806 13.653 0.811 0.50 41.97 C 15 | HETATM 11 C14 LIG C 500 45.223 14.229 0.802 0.50 43.92 C 16 | HETATM 12 C23 LIG C 500 45.496 14.994 2.102 0.50 48.08 C 17 | HETATM 13 C30 LIG C 500 46.921 15.532 2.168 0.50 49.02 C 18 | HETATM 14 C35 LIG C 500 47.929 14.420 1.990 0.50 45.36 C 19 | HETATM 15 C31 LIG C 500 47.677 13.665 0.701 0.50 47.24 C 20 | HETATM 16 C22 LIG C 500 46.246 13.126 0.645 0.50 46.39 C 21 | HETATM 17 N2 LIG C 500 43.600 12.637 -0.167 0.50 38.71 N 22 | HETATM 18 C7 LIG C 500 43.642 12.749 -1.559 0.50 37.92 C 23 | HETATM 19 C19 LIG C 500 43.938 13.803 -2.405 0.50 39.17 C 24 | HETATM 20 C28 LIG C 500 43.901 13.564 -3.773 0.50 38.70 C 25 | HETATM 21 C29 LIG C 500 43.595 12.306 -4.262 0.50 38.01 C 26 | HETATM 22 C21 LIG C 500 43.289 11.257 -3.395 0.50 38.61 C 27 | HETATM 23 C8 LIG C 500 43.315 11.493 -2.025 0.50 34.57 C 28 | HETATM 24 N3 LIG C 500 43.094 10.621 -0.955 0.50 40.11 N 29 | HETATM 25 C1 LIG C 500 43.258 11.351 0.126 0.50 37.36 C 30 | HETATM 26 C4 LIG C 500 43.049 10.886 1.518 0.50 40.39 C 31 | HETATM 27 C11 LIG C 500 41.852 11.169 2.168 0.50 39.11 C 32 | HETATM 28 C16 LIG C 500 41.646 10.799 3.484 0.50 39.72 C 33 | HETATM 29 C15 LIG C 500 42.657 10.162 4.186 0.50 43.88 C 34 | HETATM 30 O20 LIG C 500 42.454 9.824 5.517 0.50 40.49 O 35 | HETATM 31 C25 LIG C 500 42.787 8.514 5.926 0.50 45.52 C 36 | HETATM 32 C12 LIG C 500 43.875 9.910 3.573 0.50 43.60 C 37 | HETATM 33 C9 LIG C 500 44.070 10.293 2.253 0.50 43.42 C 38 | HETATM 34 O17 LIG C 500 45.231 10.065 1.577 0.50 44.90 O 39 | HETATM 35 C24 LIG C 500 46.393 9.811 2.363 0.50 46.96 C 40 | CONECT 1 2 41 | CONECT 2 3 1 10 42 | CONECT 3 4 2 43 | CONECT 4 3 5 9 44 | CONECT 5 4 6 45 | CONECT 6 5 7 46 | CONECT 7 8 6 47 | CONECT 8 9 7 48 | CONECT 9 4 8 49 | CONECT 10 11 2 17 50 | CONECT 11 10 12 16 51 | CONECT 12 11 13 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 16 14 55 | CONECT 16 11 15 56 | CONECT 17 25 10 18 57 | CONECT 18 19 17 23 58 | CONECT 19 18 20 59 | CONECT 20 19 21 60 | CONECT 21 22 20 61 | CONECT 22 21 23 62 | CONECT 23 22 18 24 63 | CONECT 24 25 23 64 | CONECT 25 26 24 17 65 | CONECT 26 25 27 33 66 | CONECT 27 28 26 67 | CONECT 28 27 29 68 | CONECT 29 32 28 30 69 | CONECT 30 29 31 70 | CONECT 31 30 71 | CONECT 32 33 29 72 | CONECT 33 32 26 34 73 | CONECT 34 35 33 74 | CONECT 35 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_6-CB_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O13 LIG C 500 43.132 15.881 1.435 0.50 29.96 O 6 | HETATM 2 C5 LIG C 500 42.818 14.701 1.332 0.50 29.32 C 7 | HETATM 3 N10 LIG C 500 41.559 14.294 1.198 0.50 31.87 N 8 | HETATM 4 C18 LIG C 500 40.446 15.248 1.113 0.50 32.51 C 9 | HETATM 5 C27 LIG C 500 39.803 15.148 -0.258 0.50 33.07 C 10 | HETATM 6 C33 LIG C 500 38.507 15.919 -0.345 0.50 32.82 C 11 | HETATM 7 C34 LIG C 500 37.561 15.491 0.719 0.50 32.70 C 12 | HETATM 8 C32 LIG C 500 38.138 15.764 2.052 0.50 32.03 C 13 | HETATM 9 C26 LIG C 500 39.447 14.989 2.247 0.50 31.68 C 14 | HETATM 10 C6 LIG C 500 43.884 13.604 1.386 0.50 29.24 C 15 | HETATM 11 C14 LIG C 500 45.306 14.196 1.316 0.50 29.60 C 16 | HETATM 12 C23 LIG C 500 45.658 14.940 2.596 0.50 32.65 C 17 | HETATM 13 C30 LIG C 500 47.028 15.605 2.491 0.50 33.17 C 18 | HETATM 14 C35 LIG C 500 48.101 14.578 2.194 0.50 30.40 C 19 | HETATM 15 C31 LIG C 500 47.743 13.746 0.960 0.50 31.57 C 20 | HETATM 16 C22 LIG C 500 46.327 13.137 1.087 0.50 30.69 C 21 | HETATM 17 N2 LIG C 500 43.673 12.644 0.337 0.50 27.16 N 22 | HETATM 18 C7 LIG C 500 43.539 12.861 -1.034 0.50 27.22 C 23 | HETATM 19 C19 LIG C 500 43.511 14.003 -1.802 0.50 28.51 C 24 | HETATM 20 C28 LIG C 500 43.344 13.852 -3.172 0.50 28.48 C 25 | HETATM 21 C29 LIG C 500 43.168 12.597 -3.724 0.50 27.22 C 26 | HETATM 22 C21 LIG C 500 43.161 11.462 -2.925 0.50 25.92 C 27 | HETATM 23 C8 LIG C 500 43.357 11.603 -1.567 0.50 24.44 C 28 | HETATM 24 N3 LIG C 500 43.430 10.641 -0.561 0.50 27.37 N 29 | HETATM 25 C1 LIG C 500 43.628 11.309 0.536 0.50 26.90 C 30 | HETATM 26 C4 LIG C 500 43.698 10.711 1.874 0.50 30.33 C 31 | HETATM 27 C11 LIG C 500 44.879 10.262 2.424 0.50 33.46 C 32 | HETATM 28 C16 LIG C 500 44.908 9.709 3.694 0.50 33.02 C 33 | HETATM 29 C15 LIG C 500 43.746 9.628 4.441 0.50 30.60 C 34 | HETATM 30 O20 LIG C 500 43.908 9.062 5.675 0.50 30.81 O 35 | HETATM 31 C25 LIG C 500 42.995 9.424 6.707 0.50 32.37 C 36 | HETATM 32 C12 LIG C 500 42.547 10.072 3.905 0.50 33.17 C 37 | HETATM 33 C9 LIG C 500 42.542 10.628 2.639 0.50 30.33 C 38 | HETATM 34 O17 LIG C 500 41.434 11.112 2.038 0.50 32.43 O 39 | HETATM 35 C24 LIG C 500 40.195 10.922 2.701 0.50 38.68 C 40 | CONECT 1 2 41 | CONECT 2 10 1 3 42 | CONECT 3 4 2 43 | CONECT 4 3 5 9 44 | CONECT 5 4 6 45 | CONECT 6 5 7 46 | CONECT 7 8 6 47 | CONECT 8 9 7 48 | CONECT 9 4 8 49 | CONECT 10 11 2 17 50 | CONECT 11 10 12 16 51 | CONECT 12 11 13 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 16 14 55 | CONECT 16 11 15 56 | CONECT 17 25 10 18 57 | CONECT 18 19 17 23 58 | CONECT 19 20 18 59 | CONECT 20 19 21 60 | CONECT 21 22 20 61 | CONECT 22 21 23 62 | CONECT 23 22 18 24 63 | CONECT 24 25 23 64 | CONECT 25 26 24 17 65 | CONECT 26 25 27 33 66 | CONECT 27 26 28 67 | CONECT 28 27 29 68 | CONECT 29 32 30 28 69 | CONECT 30 29 31 70 | CONECT 31 30 71 | CONECT 32 29 33 72 | CONECT 33 32 26 34 73 | CONECT 34 35 33 74 | CONECT 35 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_8-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 1 43.350 11.494 0.337 1.00 37.26 C 6 | HETATM 2 N2 LIG L 1 43.548 12.824 0.059 1.00 40.34 N 7 | HETATM 3 C5 LIG L 1 43.755 13.879 1.109 1.00 41.11 C 8 | HETATM 4 C4 LIG L 1 42.689 14.981 0.999 1.00 37.25 C 9 | HETATM 5 O10 LIG L 1 42.971 16.135 1.087 1.00 40.78 O 10 | HETATM 6 N8 LIG L 1 41.436 14.538 0.884 1.00 32.49 N 11 | HETATM 7 C14 LIG L 1 40.274 15.408 0.814 1.00 31.06 C 12 | HETATM 8 C24 LIG L 1 39.248 14.943 1.829 1.00 32.63 C 13 | HETATM 9 C31 LIG L 1 37.962 15.738 1.715 1.00 33.40 C 14 | HETATM 10 C32 LIG L 1 37.436 15.701 0.312 1.00 35.70 C 15 | HETATM 11 C30 LIG L 1 38.471 16.213 -0.647 1.00 32.92 C 16 | HETATM 12 C25 LIG L 1 39.686 15.385 -0.570 1.00 32.31 C 17 | HETATM 13 C11 LIG L 1 45.234 14.237 1.384 1.00 44.66 C 18 | HETATM 14 C22 LIG L 1 46.130 13.998 0.273 1.00 46.84 C 19 | HETATM 15 C29 LIG L 1 47.576 13.888 0.786 1.00 46.43 C 20 | HETATM 16 C33 LIG L 1 48.021 15.132 1.585 1.00 48.38 C 21 | HETATM 17 C28 LIG L 1 46.887 15.707 2.549 1.00 50.97 C 22 | HETATM 18 C23 LIG L 1 45.472 15.627 1.913 1.00 46.49 C 23 | HETATM 19 C6 LIG L 1 43.426 12.959 -1.331 1.00 35.59 C 24 | HETATM 20 C7 LIG L 1 43.187 11.678 -1.788 1.00 34.79 C 25 | HETATM 21 N3 LIG L 1 43.101 10.780 -0.727 1.00 34.09 N 26 | HETATM 22 C19 LIG L 1 43.040 11.446 -3.152 1.00 34.63 C 27 | HETATM 23 C27 LIG L 1 43.119 12.508 -4.036 1.00 32.33 C 28 | HETATM 24 C26 LIG L 1 43.381 13.784 -3.572 1.00 35.68 C 29 | HETATM 25 C18 LIG L 1 43.533 14.032 -2.189 1.00 36.81 C 30 | HETATM 26 C9 LIG L 1 43.284 10.959 1.692 1.00 38.18 C 31 | HETATM 27 C12 LIG L 1 42.012 10.840 2.225 1.00 38.97 C 32 | HETATM 28 C15 LIG L 1 41.818 10.393 3.502 1.00 39.52 C 33 | HETATM 29 C17 LIG L 1 42.881 10.042 4.298 1.00 45.09 C 34 | HETATM 30 C16 LIG L 1 44.165 10.169 3.773 1.00 40.34 C 35 | HETATM 31 C13 LIG L 1 44.367 10.641 2.487 1.00 37.79 C 36 | HETATM 32 C21 LIG L 1 42.633 9.551 5.707 1.00 50.05 C 37 | HETATM 33 O20 LIG L 1 43.823 9.125 6.352 1.00 50.83 O 38 | CONECT 1 2 21 26 39 | CONECT 2 1 3 19 40 | CONECT 3 13 4 2 41 | CONECT 4 5 3 6 42 | CONECT 5 4 43 | CONECT 6 7 4 44 | CONECT 7 6 12 8 45 | CONECT 8 7 9 46 | CONECT 9 8 10 47 | CONECT 10 11 9 48 | CONECT 11 12 10 49 | CONECT 12 7 11 50 | CONECT 13 3 18 14 51 | CONECT 14 13 15 52 | CONECT 15 14 16 53 | CONECT 16 17 15 54 | CONECT 17 18 16 55 | CONECT 18 13 17 56 | CONECT 19 25 2 20 57 | CONECT 20 22 19 21 58 | CONECT 21 1 20 59 | CONECT 22 23 20 60 | CONECT 23 22 24 61 | CONECT 24 25 23 62 | CONECT 25 19 24 63 | CONECT 26 1 27 31 64 | CONECT 27 28 26 65 | CONECT 28 27 29 66 | CONECT 29 28 30 32 67 | CONECT 30 31 29 68 | CONECT 31 30 26 69 | CONECT 32 29 33 70 | CONECT 33 32 71 | END 72 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_APO_position/FXR_8-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 2 43.217 11.472 0.014 1.00 47.15 C 6 | HETATM 2 N2 LIG L 2 43.449 12.790 -0.272 1.00 46.63 N 7 | HETATM 3 C5 LIG L 2 43.707 13.828 0.763 1.00 50.58 C 8 | HETATM 4 C4 LIG L 2 42.658 14.968 0.716 1.00 56.95 C 9 | HETATM 5 O10 LIG L 2 42.999 16.159 0.761 1.00 58.62 O 10 | HETATM 6 N8 LIG L 2 41.384 14.583 0.727 1.00 54.74 N 11 | HETATM 7 C14 LIG L 2 40.287 15.533 0.725 1.00 52.19 C 12 | HETATM 8 C24 LIG L 2 39.456 15.315 1.982 1.00 50.39 C 13 | HETATM 9 C31 LIG L 2 38.137 16.068 1.920 1.00 51.40 C 14 | HETATM 10 C32 LIG L 2 37.385 15.746 0.660 1.00 48.33 C 15 | HETATM 11 C30 LIG L 2 38.157 16.128 -0.512 1.00 48.17 C 16 | HETATM 12 C25 LIG L 2 39.462 15.363 -0.561 1.00 54.06 C 17 | HETATM 13 C11 LIG L 2 45.121 14.371 0.742 1.00 54.57 C 18 | HETATM 14 C22 LIG L 2 45.605 14.690 2.174 1.00 57.28 C 19 | HETATM 15 C29 LIG L 2 46.997 15.335 2.163 1.00 57.90 C 20 | HETATM 16 C33 LIG L 2 48.017 14.481 1.399 1.00 55.31 C 21 | HETATM 17 C28 LIG L 2 47.480 14.058 -0.012 1.00 53.13 C 22 | HETATM 18 C23 LIG L 2 46.114 13.410 0.099 1.00 53.30 C 23 | HETATM 19 C6 LIG L 2 43.410 12.906 -1.683 1.00 44.41 C 24 | HETATM 20 C7 LIG L 2 43.135 11.616 -2.135 1.00 42.03 C 25 | HETATM 21 N3 LIG L 2 43.008 10.731 -1.061 1.00 44.62 N 26 | HETATM 22 C19 LIG L 2 43.036 11.371 -3.488 1.00 36.59 C 27 | HETATM 23 C27 LIG L 2 43.239 12.411 -4.381 1.00 38.34 C 28 | HETATM 24 C26 LIG L 2 43.503 13.697 -3.932 1.00 40.52 C 29 | HETATM 25 C18 LIG L 2 43.597 13.966 -2.562 1.00 44.63 C 30 | HETATM 26 C9 LIG L 2 43.099 10.975 1.371 1.00 52.98 C 31 | HETATM 27 C12 LIG L 2 44.192 10.884 2.207 1.00 55.08 C 32 | HETATM 28 C15 LIG L 2 44.042 10.473 3.521 1.00 54.93 C 33 | HETATM 29 C17 LIG L 2 42.805 10.149 4.029 1.00 54.70 C 34 | HETATM 30 C16 LIG L 2 41.701 10.289 3.205 1.00 62.30 C 35 | HETATM 31 C13 LIG L 2 41.839 10.711 1.896 1.00 59.14 C 36 | HETATM 32 C21 LIG L 2 42.631 9.737 5.455 1.00 58.78 C 37 | HETATM 33 O20 LIG L 2 41.567 10.501 6.070 1.00 53.68 O 38 | CONECT 1 2 26 21 39 | CONECT 2 1 3 19 40 | CONECT 3 13 4 2 41 | CONECT 4 3 5 6 42 | CONECT 5 4 43 | CONECT 6 7 4 44 | CONECT 7 12 8 6 45 | CONECT 8 7 9 46 | CONECT 9 8 10 47 | CONECT 10 11 9 48 | CONECT 11 12 10 49 | CONECT 12 7 11 50 | CONECT 13 14 18 3 51 | CONECT 14 13 15 52 | CONECT 15 14 16 53 | CONECT 16 17 15 54 | CONECT 17 18 16 55 | CONECT 18 13 17 56 | CONECT 19 25 2 20 57 | CONECT 20 22 19 21 58 | CONECT 21 1 20 59 | CONECT 22 23 20 60 | CONECT 23 22 24 61 | CONECT 24 25 23 62 | CONECT 25 19 24 63 | CONECT 26 1 27 31 64 | CONECT 27 26 28 65 | CONECT 28 27 29 66 | CONECT 29 28 30 32 67 | CONECT 30 31 29 68 | CONECT 31 26 30 69 | CONECT 32 29 33 70 | CONECT 33 32 71 | END 72 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_1-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C32 LIG L 1 28.475 34.036 26.500 1.00 31.41 C 6 | HETATM 2 O25 LIG L 1 29.451 33.106 26.167 1.00 30.22 O 7 | HETATM 3 C13 LIG L 1 30.233 32.627 27.156 1.00 28.54 C 8 | HETATM 4 C16 LIG L 1 30.026 32.861 28.504 1.00 26.73 C 9 | HETATM 5 C14 LIG L 1 30.868 32.318 29.433 1.00 27.77 C 10 | HETATM 6 C4 LIG L 1 31.945 31.525 29.053 1.00 32.48 C 11 | HETATM 7 C6 LIG L 1 32.183 31.294 27.702 1.00 28.21 C 12 | HETATM 8 C12 LIG L 1 31.317 31.830 26.743 1.00 27.82 C 13 | HETATM 9 O21 LIG L 1 31.444 31.651 25.365 1.00 28.23 O 14 | HETATM 10 C31 LIG L 1 31.950 30.412 24.906 1.00 27.07 C 15 | HETATM 11 N2 LIG L 1 32.800 30.947 30.087 1.00 35.66 N 16 | HETATM 12 C3 LIG L 1 33.570 31.864 30.854 1.00 29.60 C 17 | HETATM 13 C5 LIG L 1 34.853 32.478 30.378 1.00 28.10 C 18 | HETATM 14 O15 LIG L 1 35.249 33.504 30.925 1.00 27.32 O 19 | HETATM 15 N8 LIG L 1 35.520 31.882 29.384 1.00 25.02 N 20 | HETATM 16 C11 LIG L 1 36.818 32.329 28.945 1.00 25.14 C 21 | HETATM 17 C19 LIG L 1 36.736 33.108 27.643 1.00 27.63 C 22 | HETATM 18 C26 LIG L 1 36.362 32.210 26.462 1.00 25.15 C 23 | HETATM 19 C27 LIG L 1 35.784 34.215 27.767 1.00 30.62 C 24 | HETATM 20 C20 LIG L 1 37.749 31.116 28.945 1.00 24.70 C 25 | HETATM 21 C28 LIG L 1 37.785 30.466 30.334 1.00 24.92 C 26 | HETATM 22 C29 LIG L 1 39.103 31.469 28.538 1.00 26.72 C 27 | HETATM 23 S1 LIG L 1 32.585 29.286 30.736 1.00 45.34 S 28 | HETATM 24 O9 LIG L 1 32.033 28.485 29.698 1.00 50.03 O 29 | HETATM 25 O10 LIG L 1 33.834 28.917 31.335 1.00 44.64 O 30 | HETATM 26 C7 LIG L 1 31.360 29.438 32.013 1.00 40.16 C 31 | HETATM 27 C17 LIG L 1 30.064 29.021 31.769 1.00 38.92 C 32 | HETATM 28 C23 LIG L 1 29.089 29.216 32.724 1.00 38.39 C 33 | HETATM 29 C24 LIG L 1 29.384 29.808 33.935 1.00 34.15 C 34 | HETATM 30 C30 LIG L 1 28.311 29.993 34.980 1.00 35.09 C 35 | HETATM 31 C22 LIG L 1 30.672 30.262 34.140 1.00 36.16 C 36 | HETATM 32 C18 LIG L 1 31.668 30.077 33.199 1.00 35.73 C 37 | CONECT 1 2 38 | CONECT 2 1 3 39 | CONECT 3 2 4 8 40 | CONECT 4 3 5 41 | CONECT 5 4 6 42 | CONECT 6 5 7 11 43 | CONECT 7 6 8 44 | CONECT 8 3 7 9 45 | CONECT 9 8 10 46 | CONECT 10 9 47 | CONECT 11 6 12 23 48 | CONECT 12 11 13 49 | CONECT 13 12 14 15 50 | CONECT 14 13 51 | CONECT 15 13 16 52 | CONECT 16 15 17 20 53 | CONECT 17 16 18 19 54 | CONECT 18 17 55 | CONECT 19 17 56 | CONECT 20 16 21 22 57 | CONECT 21 20 58 | CONECT 22 20 59 | CONECT 23 11 24 25 26 60 | CONECT 24 23 61 | CONECT 25 23 62 | CONECT 26 23 27 32 63 | CONECT 27 26 28 64 | CONECT 28 27 29 65 | CONECT 29 28 30 31 66 | CONECT 30 29 67 | CONECT 31 29 32 68 | CONECT 32 26 31 69 | END 70 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_10-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O31 LIG L 1 -10.598 60.347 -2.353 1.00 74.92 O 6 | HETATM 2 C12 LIG L 1 -10.559 59.646 -1.347 1.00 63.95 C 7 | HETATM 3 O24 LIG L 1 -9.643 59.762 -0.420 1.00 62.93 O 8 | HETATM 4 C21 LIG L 1 -11.558 58.567 -1.106 1.00 89.31 C 9 | HETATM 5 C26 LIG L 1 -12.757 58.526 -1.815 1.00 62.25 C 10 | HETATM 6 C32 LIG L 1 -13.669 57.511 -1.590 1.00 60.09 C 11 | HETATM 7 C29 LIG L 1 -13.390 56.475 -0.710 1.00 56.92 C 12 | HETATM 8 C13 LIG L 1 -14.486 55.482 -0.438 1.00 56.42 C 13 | HETATM 9 N2 LIG L 1 -14.271 54.040 -0.242 1.00 57.12 N 14 | HETATM 10 C3 LIG L 1 -14.513 53.463 0.973 1.00 59.46 C 15 | HETATM 11 O17 LIG L 1 -14.633 54.075 2.022 1.00 56.73 O 16 | HETATM 12 C4 LIG L 1 -14.589 51.936 0.797 1.00 64.25 C 17 | HETATM 13 C10 LIG L 1 -16.048 51.437 0.991 1.00 63.41 C 18 | HETATM 14 C20 LIG L 1 -16.503 51.414 2.436 1.00 62.11 C 19 | HETATM 15 N8 LIG L 1 -15.523 50.603 3.180 1.00 77.03 N 20 | HETATM 16 C19 LIG L 1 -14.165 51.176 3.195 1.00 67.67 C 21 | HETATM 17 C9 LIG L 1 -13.630 51.215 1.774 1.00 65.45 C 22 | HETATM 18 S1 LIG L 1 -15.995 49.562 4.344 1.00 92.27 S 23 | HETATM 19 O14 LIG L 1 -15.321 48.331 4.075 1.00 72.68 O 24 | HETATM 20 O15 LIG L 1 -17.426 49.554 4.375 1.00 86.36 O 25 | HETATM 21 C7 LIG L 1 -15.510 50.131 5.910 1.00 90.03 C 26 | HETATM 22 C22 LIG L 1 -14.275 49.941 6.471 1.00100.33 C 27 | HETATM 23 C25 LIG L 1 -14.189 50.521 7.765 1.00 98.58 C 28 | HETATM 24 C23 LIG L 1 -15.343 51.110 8.140 1.00 99.96 C 29 | HETATM 25 S11 LIG L 1 -16.563 51.006 6.940 1.00102.24 S 30 | HETATM 26 C5 LIG L 1 -14.313 51.783 -0.671 1.00 67.44 C 31 | HETATM 27 C18 LIG L 1 -14.296 50.644 -1.474 1.00 73.93 C 32 | HETATM 28 C28 LIG L 1 -14.146 50.808 -2.838 1.00142.96 C 33 | HETATM 29 BR34 LIG L 1 -14.096 49.244 -3.929 1.00158.95 Br 34 | HETATM 30 C30 LIG L 1 -14.050 52.066 -3.419 1.00 87.44 C 35 | HETATM 31 C16 LIG L 1 -14.094 53.214 -2.633 1.00 71.69 C 36 | HETATM 32 C6 LIG L 1 -14.241 53.071 -1.255 1.00 66.30 C 37 | HETATM 33 C33 LIG L 1 -12.233 56.555 0.049 1.00 60.26 C 38 | HETATM 34 C27 LIG L 1 -11.308 57.566 -0.168 1.00 55.72 C 39 | CONECT 1 2 40 | CONECT 2 1 3 4 41 | CONECT 3 2 42 | CONECT 4 2 5 34 43 | CONECT 5 4 6 44 | CONECT 6 5 7 45 | CONECT 7 6 8 33 46 | CONECT 8 7 9 47 | CONECT 9 8 10 32 48 | CONECT 10 9 11 12 49 | CONECT 11 10 50 | CONECT 12 10 13 17 26 51 | CONECT 13 12 14 52 | CONECT 14 13 15 53 | CONECT 15 14 16 18 54 | CONECT 16 15 17 55 | CONECT 17 12 16 56 | CONECT 18 15 19 20 21 57 | CONECT 19 18 58 | CONECT 20 18 59 | CONECT 21 18 22 25 60 | CONECT 22 21 23 61 | CONECT 23 22 24 62 | CONECT 24 23 25 63 | CONECT 25 21 24 64 | CONECT 26 12 27 32 65 | CONECT 27 26 28 66 | CONECT 28 27 29 30 67 | CONECT 29 28 68 | CONECT 30 28 31 69 | CONECT 31 30 32 70 | CONECT 32 9 26 31 71 | CONECT 33 7 34 72 | CONECT 34 4 33 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_14-AA_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C32 LIG L 2 19.933 22.778 2.088 0.70 33.64 C 6 | HETATM 2 O22 LIG L 2 19.543 23.951 2.743 0.70 32.58 O 7 | HETATM 3 C18 LIG L 2 18.173 24.255 2.849 0.70 31.58 C 8 | HETATM 4 C19 LIG L 2 17.736 25.206 3.777 0.70 30.13 C 9 | HETATM 5 C12 LIG L 2 16.375 25.509 3.881 0.70 27.54 C 10 | HETATM 6 C4 LIG L 2 15.459 24.890 3.033 0.70 28.41 C 11 | HETATM 7 C11 LIG L 2 15.932 23.950 2.103 0.70 29.04 C 12 | HETATM 8 O20 LIG L 2 14.990 23.373 1.319 0.70 30.52 O 13 | HETATM 9 C31 LIG L 2 15.438 22.676 0.164 0.70 38.05 C 14 | HETATM 10 C13 LIG L 2 17.269 23.632 2.012 0.70 31.14 C 15 | HETATM 11 C1 LIG L 2 14.015 25.162 3.149 0.70 27.05 C 16 | HETATM 12 N3 LIG L 2 13.352 25.972 2.357 0.70 25.34 N 17 | HETATM 13 C9 LIG L 2 12.035 25.908 2.792 0.70 24.64 C 18 | HETATM 14 C23 LIG L 2 10.911 26.576 2.332 0.70 25.30 C 19 | HETATM 15 C34 LIG L 2 9.689 26.308 2.934 0.70 24.58 C 20 | HETATM 16 C33 LIG L 2 9.588 25.412 3.982 0.70 24.50 C 21 | HETATM 17 C21 LIG L 2 10.693 24.746 4.455 0.70 26.86 C 22 | HETATM 18 C8 LIG L 2 11.910 25.013 3.840 0.70 26.90 C 23 | HETATM 19 N2 LIG L 2 13.200 24.553 4.080 0.70 26.51 N 24 | HETATM 20 C7 LIG L 2 13.611 23.459 4.971 0.70 30.32 C 25 | HETATM 21 C17 LIG L 2 13.424 23.717 6.487 0.70 33.29 C 26 | HETATM 22 C29 LIG L 2 14.279 22.740 7.309 0.70 36.68 C 27 | HETATM 23 C37 LIG L 2 14.536 24.428 9.132 0.70 36.32 C 28 | HETATM 24 C35 LIG L 2 13.681 25.386 8.399 0.70 36.67 C 29 | HETATM 25 C30 LIG L 2 13.785 25.153 6.872 0.70 36.04 C 30 | HETATM 26 C5 LIG L 2 12.867 22.144 4.502 0.70 29.93 C 31 | HETATM 27 O14 LIG L 2 12.231 21.448 5.281 0.70 33.96 O 32 | HETATM 28 N6 LIG L 2 12.988 21.891 3.199 0.70 29.72 N 33 | HETATM 29 C10 LIG L 2 12.417 20.787 2.498 0.70 27.33 C 34 | HETATM 30 C15 LIG L 2 13.238 19.680 2.154 0.70 26.59 C 35 | HETATM 31 C28 LIG L 2 14.666 19.581 2.596 0.70 26.28 C 36 | HETATM 32 C26 LIG L 2 12.672 18.660 1.389 0.70 26.40 C 37 | HETATM 33 C24 LIG L 2 11.358 18.727 0.979 0.70 26.95 C 38 | HETATM 34 C25 LIG L 2 10.578 19.831 1.310 0.70 27.57 C 39 | HETATM 35 C16 LIG L 2 11.096 20.885 2.057 0.70 26.21 C 40 | HETATM 36 C27 LIG L 2 10.243 22.088 2.371 0.70 29.55 C 41 | CONECT 1 2 42 | CONECT 2 3 1 43 | CONECT 3 10 2 4 44 | CONECT 4 5 3 45 | CONECT 5 4 6 46 | CONECT 6 11 7 5 47 | CONECT 7 10 8 6 48 | CONECT 8 7 9 49 | CONECT 9 8 50 | CONECT 10 7 3 51 | CONECT 11 12 19 6 52 | CONECT 12 11 13 53 | CONECT 13 14 18 12 54 | CONECT 14 15 13 55 | CONECT 15 14 16 56 | CONECT 16 17 15 57 | CONECT 17 16 18 58 | CONECT 18 17 13 19 59 | CONECT 19 11 20 18 60 | CONECT 20 21 26 19 61 | CONECT 21 22 20 25 62 | CONECT 22 21 63 | CONECT 23 24 64 | CONECT 24 25 23 65 | CONECT 25 21 24 66 | CONECT 26 20 28 27 67 | CONECT 27 26 68 | CONECT 28 29 26 69 | CONECT 29 28 35 30 70 | CONECT 30 29 31 32 71 | CONECT 31 30 72 | CONECT 32 30 33 73 | CONECT 33 32 34 74 | CONECT 34 35 33 75 | CONECT 35 29 34 36 76 | CONECT 36 35 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_14-CA_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C32 LIG L 1 13.640 60.415 41.361 0.70 33.00 C 6 | HETATM 2 O22 LIG L 1 12.392 59.745 41.803 0.70 35.38 O 7 | HETATM 3 C18 LIG L 1 12.334 58.388 41.769 0.70 33.24 C 8 | HETATM 4 C19 LIG L 1 11.265 57.764 42.364 0.70 31.11 C 9 | HETATM 5 C12 LIG L 1 11.197 56.397 42.372 0.70 35.05 C 10 | HETATM 6 C4 LIG L 1 12.192 55.635 41.750 0.70 33.20 C 11 | HETATM 7 C11 LIG L 1 13.273 56.286 41.193 0.70 30.97 C 12 | HETATM 8 O20 LIG L 1 14.186 55.503 40.626 0.70 31.60 O 13 | HETATM 9 C31 LIG L 1 15.322 56.130 40.035 0.70 36.94 C 14 | HETATM 10 C13 LIG L 1 13.349 57.651 41.190 0.70 34.06 C 15 | HETATM 11 C1 LIG L 1 12.142 54.169 41.784 0.70 31.69 C 16 | HETATM 12 N3 LIG L 1 11.657 53.430 40.819 0.70 29.10 N 17 | HETATM 13 C23 LIG L 1 11.501 50.943 40.617 0.70 28.10 C 18 | HETATM 14 C34 LIG L 1 11.779 49.762 41.253 0.70 26.38 C 19 | HETATM 15 C33 LIG L 1 12.356 49.740 42.499 0.70 29.85 C 20 | HETATM 16 C21 LIG L 1 12.700 50.913 43.152 0.70 30.66 C 21 | HETATM 17 C8 LIG L 1 12.454 52.092 42.480 0.70 29.02 C 22 | HETATM 18 N2 LIG L 1 12.605 53.424 42.843 0.70 31.45 N 23 | HETATM 19 C7 LIG L 1 13.301 53.965 44.021 0.70 32.02 C 24 | HETATM 20 C17 LIG L 1 12.607 53.643 45.344 0.70 33.62 C 25 | HETATM 21 C29 LIG L 1 13.013 54.670 46.404 0.70 32.93 C 26 | HETATM 22 C36 LIG L 1 12.320 54.432 47.730 0.70 35.32 C 27 | HETATM 23 C37 LIG L 1 10.831 54.544 47.574 0.70 32.30 C 28 | HETATM 24 C35 LIG L 1 10.316 53.508 46.557 0.70 34.75 C 29 | HETATM 25 C30 LIG L 1 11.079 53.611 45.181 0.70 33.54 C 30 | HETATM 26 C5 LIG L 1 14.788 53.459 43.999 0.70 35.57 C 31 | HETATM 27 O14 LIG L 1 15.268 52.811 44.928 0.70 35.99 O 32 | HETATM 28 N6 LIG L 1 15.447 53.757 42.855 0.70 32.24 N 33 | HETATM 29 C10 LIG L 1 16.762 53.360 42.577 0.70 31.99 C 34 | HETATM 30 C15 LIG L 1 17.774 54.272 42.734 0.70 30.85 C 35 | HETATM 31 C28 LIG L 1 17.500 55.671 43.198 0.70 34.54 C 36 | HETATM 32 C26 LIG L 1 19.066 53.876 42.409 0.70 31.53 C 37 | HETATM 33 C24 LIG L 1 19.336 52.585 42.000 0.70 30.48 C 38 | HETATM 34 C25 LIG L 1 18.313 51.677 41.881 0.70 32.35 C 39 | HETATM 35 C16 LIG L 1 17.002 52.041 42.154 0.70 32.11 C 40 | HETATM 36 C27 LIG L 1 15.888 51.032 42.005 0.70 30.25 C 41 | CONECT 1 2 42 | CONECT 2 3 1 43 | CONECT 3 10 2 4 44 | CONECT 4 5 3 45 | CONECT 5 6 4 46 | CONECT 6 11 7 5 47 | CONECT 7 8 6 10 48 | CONECT 8 7 9 49 | CONECT 9 8 50 | CONECT 10 7 3 51 | CONECT 11 12 6 18 52 | CONECT 12 11 53 | CONECT 13 14 54 | CONECT 14 13 15 55 | CONECT 15 16 14 56 | CONECT 16 17 15 57 | CONECT 17 16 18 58 | CONECT 18 11 19 17 59 | CONECT 19 20 26 18 60 | CONECT 20 19 21 25 61 | CONECT 21 20 22 62 | CONECT 22 21 23 63 | CONECT 23 24 22 64 | CONECT 24 25 23 65 | CONECT 25 20 24 66 | CONECT 26 27 28 19 67 | CONECT 27 26 68 | CONECT 28 29 26 69 | CONECT 29 28 35 30 70 | CONECT 30 29 31 32 71 | CONECT 31 30 72 | CONECT 32 30 33 73 | CONECT 33 32 34 74 | CONECT 34 35 33 75 | CONECT 35 29 36 34 76 | CONECT 36 35 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_16-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C28 LIG L 1 39.696 15.709 0.009 1.00 50.94 C 6 | HETATM 2 C27 LIG L 1 39.020 14.560 0.717 1.00 45.02 C 7 | HETATM 3 C29 LIG L 1 37.819 14.058 -0.063 1.00 53.97 C 8 | HETATM 4 N26 LIG L 1 39.989 13.475 0.883 1.00 48.50 N 9 | HETATM 5 C24 LIG L 1 40.859 13.454 1.913 1.00 56.56 C 10 | HETATM 6 O25 LIG L 1 40.874 14.272 2.835 1.00 53.39 O 11 | HETATM 7 N5 LIG L 1 41.808 12.366 1.935 1.00 49.82 N 12 | HETATM 8 C1 LIG L 1 42.091 11.653 3.087 1.00 50.62 C 13 | HETATM 9 C9 LIG L 1 41.440 11.861 4.402 1.00 54.69 C 14 | HETATM 10 N6 LIG L 1 41.915 10.848 5.379 1.00 56.76 N 15 | HETATM 11 C7 LIG L 1 42.482 9.581 4.844 1.00 58.54 C 16 | HETATM 12 C8 LIG L 1 43.592 9.827 3.837 1.00 56.09 C 17 | HETATM 13 C2 LIG L 1 43.051 10.737 2.785 1.00 56.65 C 18 | HETATM 14 C3 LIG L 1 43.415 10.909 1.430 1.00 55.32 C 19 | HETATM 15 C4 LIG L 1 42.712 11.890 0.932 1.00 51.93 C 20 | HETATM 16 C10 LIG L 1 42.730 12.375 -0.440 1.00 50.29 C 21 | HETATM 17 C11 LIG L 1 42.641 13.727 -0.719 1.00 50.36 C 22 | HETATM 18 C12 LIG L 1 42.670 14.174 -2.029 1.00 56.86 C 23 | HETATM 19 C13 LIG L 1 42.822 13.281 -3.065 1.00 49.56 C 24 | HETATM 20 C14 LIG L 1 42.921 11.934 -2.797 1.00 56.16 C 25 | HETATM 21 C15 LIG L 1 42.878 11.477 -1.491 1.00 55.72 C 26 | HETATM 22 S16 LIG L 1 41.161 10.809 6.809 1.00 60.38 S 27 | HETATM 23 O17 LIG L 1 39.938 11.528 6.678 1.00 61.47 O 28 | HETATM 24 O18 LIG L 1 41.145 9.449 7.252 1.00 65.35 O 29 | HETATM 25 C19 LIG L 1 42.175 11.783 7.805 1.00 59.79 C 30 | HETATM 26 C20 LIG L 1 41.841 13.030 8.235 1.00 46.26 C 31 | HETATM 27 C21 LIG L 1 42.884 13.576 8.989 1.00 51.46 C 32 | HETATM 28 C22 LIG L 1 43.981 12.827 9.035 1.00 60.87 C 33 | HETATM 29 S23 LIG L 1 43.785 11.348 8.206 1.00 71.27 S 34 | CONECT 1 2 35 | CONECT 2 1 3 4 36 | CONECT 3 2 37 | CONECT 4 2 5 38 | CONECT 5 4 6 7 39 | CONECT 6 5 40 | CONECT 7 5 8 15 41 | CONECT 8 7 9 13 42 | CONECT 9 8 10 43 | CONECT 10 9 11 22 44 | CONECT 11 10 12 45 | CONECT 12 11 13 46 | CONECT 13 8 12 14 47 | CONECT 14 13 15 48 | CONECT 15 7 14 16 49 | CONECT 16 15 17 21 50 | CONECT 17 16 18 51 | CONECT 18 17 19 52 | CONECT 19 18 20 53 | CONECT 20 19 21 54 | CONECT 21 16 20 55 | CONECT 22 10 23 24 25 56 | CONECT 23 22 57 | CONECT 24 22 58 | CONECT 25 22 26 29 59 | CONECT 26 25 27 60 | CONECT 27 26 28 61 | CONECT 28 27 29 62 | CONECT 29 25 28 63 | END 64 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_18-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 1 31.809 29.584 -5.889 1.00 50.34 C 6 | HETATM 2 O32 LIG L 1 32.219 28.500 -6.259 1.00 50.49 O 7 | HETATM 3 C2 LIG L 1 31.980 29.959 -4.437 1.00 47.37 C 8 | HETATM 4 C3 LIG L 1 30.917 30.419 -3.644 1.00 48.20 C 9 | HETATM 5 C4 LIG L 1 31.122 30.777 -2.322 1.00 47.23 C 10 | HETATM 6 C5 LIG L 1 32.384 30.651 -1.784 1.00 49.16 C 11 | HETATM 7 C6 LIG L 1 33.445 30.181 -2.533 1.00 45.85 C 12 | HETATM 8 C7 LIG L 1 33.240 29.838 -3.857 1.00 47.17 C 13 | HETATM 9 CL8 LIG L 1 32.642 31.080 -0.115 1.00 53.92 Cl 14 | HETATM 10 N9 LIG L 1 31.172 30.473 -6.781 1.00 48.29 N 15 | HETATM 11 C10 LIG L 1 31.009 30.164 -8.235 1.00 44.70 C 16 | HETATM 12 C11 LIG L 1 32.286 29.894 -8.980 1.00 44.21 C 17 | HETATM 13 C21 LIG L 1 31.994 29.662 -10.447 1.00 42.49 C 18 | HETATM 14 C22 LIG L 1 33.247 29.372 -11.199 1.00 42.79 C 19 | HETATM 15 C23 LIG L 1 34.218 30.511 -11.076 1.00 43.91 C 20 | HETATM 16 C24 LIG L 1 34.515 30.834 -9.618 1.00 44.59 C 21 | HETATM 17 C25 LIG L 1 33.253 31.065 -8.847 1.00 46.28 C 22 | HETATM 18 C12 LIG L 1 29.992 29.086 -8.496 1.00 46.15 C 23 | HETATM 19 O13 LIG L 1 29.009 29.344 -9.183 1.00 48.96 O 24 | HETATM 20 N14 LIG L 1 30.304 27.824 -8.113 1.00 48.21 N 25 | HETATM 21 C15 LIG L 1 29.433 26.677 -8.454 1.00 50.27 C 26 | HETATM 22 C16 LIG L 1 29.587 26.326 -9.928 1.00 48.21 C 27 | HETATM 23 C17 LIG L 1 28.597 25.253 -10.331 1.00 51.43 C 28 | HETATM 24 C18 LIG L 1 28.770 23.996 -9.482 1.00 52.44 C 29 | HETATM 25 C19 LIG L 1 28.721 24.326 -7.950 1.00 52.25 C 30 | HETATM 26 C20 LIG L 1 29.705 25.443 -7.598 1.00 53.87 C 31 | HETATM 27 C26 LIG L 1 30.730 31.757 -6.360 1.00 45.28 C 32 | HETATM 28 C27 LIG L 1 29.403 32.101 -6.541 1.00 44.73 C 33 | HETATM 29 C28 LIG L 1 28.955 33.361 -6.170 1.00 43.86 C 34 | HETATM 30 C29 LIG L 1 29.856 34.272 -5.627 1.00 49.22 C 35 | HETATM 31 C30 LIG L 1 31.188 33.923 -5.473 1.00 47.65 C 36 | HETATM 32 C31 LIG L 1 31.631 32.674 -5.860 1.00 46.40 C 37 | HETATM 33 N33 LIG L 1 27.594 33.772 -6.270 1.00 42.39 N 38 | HETATM 34 C34 LIG L 1 26.525 33.111 -6.806 1.00 41.88 C 39 | HETATM 35 O36 LIG L 1 26.608 32.001 -7.308 1.00 48.63 O 40 | HETATM 36 C35 LIG L 1 25.221 33.834 -6.724 1.00 40.74 C 41 | CONECT 1 2 3 10 42 | CONECT 2 1 43 | CONECT 3 1 4 8 44 | CONECT 4 3 5 45 | CONECT 5 4 6 46 | CONECT 6 5 7 9 47 | CONECT 7 6 8 48 | CONECT 8 3 7 49 | CONECT 9 6 50 | CONECT 10 1 11 27 51 | CONECT 11 10 12 18 52 | CONECT 12 11 13 17 53 | CONECT 13 12 14 54 | CONECT 14 13 15 55 | CONECT 15 14 16 56 | CONECT 16 15 17 57 | CONECT 17 12 16 58 | CONECT 18 11 19 20 59 | CONECT 19 18 60 | CONECT 20 18 21 61 | CONECT 21 20 22 26 62 | CONECT 22 21 23 63 | CONECT 23 22 24 64 | CONECT 24 23 25 65 | CONECT 25 24 26 66 | CONECT 26 21 25 67 | CONECT 27 10 28 32 68 | CONECT 28 27 29 69 | CONECT 29 28 30 33 70 | CONECT 30 29 31 71 | CONECT 31 30 32 72 | CONECT 32 27 31 73 | CONECT 33 29 34 74 | CONECT 34 33 35 36 75 | CONECT 35 34 76 | CONECT 36 34 77 | END 78 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_19-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C13 LIG L 1 1.141 23.210 68.633 1.00 13.77 C 6 | HETATM 2 C21 LIG L 1 0.375 22.013 69.089 1.00 12.85 C 7 | HETATM 3 C20 LIG L 1 -0.266 22.297 70.443 1.00 14.07 C 8 | HETATM 4 C19 LIG L 1 -1.167 23.526 70.407 1.00 13.79 C 9 | HETATM 5 C18 LIG L 1 -0.460 24.735 69.721 1.00 13.35 C 10 | HETATM 6 O17 LIG L 1 0.278 24.332 68.456 1.00 14.30 O 11 | HETATM 7 C11 LIG L 1 1.806 23.014 67.250 1.00 13.92 C 12 | HETATM 8 C12 LIG L 1 3.132 22.232 67.369 1.00 13.71 C 13 | HETATM 9 O14 LIG L 1 3.620 21.991 68.464 1.00 13.40 O 14 | HETATM 10 N15 LIG L 1 3.712 21.862 66.223 1.00 13.90 N 15 | HETATM 11 C16 LIG L 1 5.008 21.213 66.181 1.00 13.85 C 16 | HETATM 12 C22 LIG L 1 6.033 22.241 65.661 1.00 13.65 C 17 | HETATM 13 C23 LIG L 1 7.391 21.609 65.379 1.00 13.55 C 18 | HETATM 14 C24 LIG L 1 7.278 20.404 64.511 1.00 13.66 C 19 | HETATM 15 C25 LIG L 1 6.331 19.401 65.105 1.00 14.58 C 20 | HETATM 16 C26 LIG L 1 4.952 20.004 65.284 1.00 14.33 C 21 | HETATM 17 N7 LIG L 1 1.010 22.514 66.112 1.00 12.89 N 22 | HETATM 18 C6 LIG L 1 0.682 21.215 65.824 1.00 13.63 C 23 | HETATM 19 C3 LIG L 1 0.857 20.056 66.524 1.00 12.95 C 24 | HETATM 20 C2 LIG L 1 0.403 18.920 65.934 1.00 14.32 C 25 | HETATM 21 C1 LIG L 1 -0.165 18.936 64.690 1.00 13.05 C 26 | HETATM 22 C4 LIG L 1 -0.347 20.077 63.980 1.00 12.02 C 27 | HETATM 23 C5 LIG L 1 0.112 21.252 64.553 1.00 13.23 C 28 | HETATM 24 N9 LIG L 1 0.105 22.558 64.065 1.00 13.50 N 29 | HETATM 25 C8 LIG L 1 0.642 23.272 65.011 1.00 14.35 C 30 | HETATM 26 C10 LIG L 1 0.974 24.688 64.868 1.00 15.74 C 31 | HETATM 27 C27 LIG L 1 1.939 24.956 63.897 1.00 17.83 C 32 | HETATM 28 C28 LIG L 1 2.412 26.246 63.685 1.00 18.51 C 33 | HETATM 29 C29 LIG L 1 2.018 27.246 64.534 1.00 20.43 C 34 | HETATM 30 C31 LIG L 1 1.087 27.021 65.537 1.00 18.80 C 35 | HETATM 31 C30 LIG L 1 0.580 25.728 65.720 1.00 18.21 C 36 | HETATM 32 CL34 LIG L 1 2.695 28.832 64.316 1.00 28.92 Cl 37 | HETATM 33 F32 LIG L 1 -0.604 17.762 64.191 1.00 14.18 F 38 | HETATM 34 CL33 LIG L 1 0.592 17.422 66.749 1.00 19.16 Cl 39 | CONECT 1 7 6 2 40 | CONECT 2 1 3 41 | CONECT 3 4 2 42 | CONECT 4 5 3 43 | CONECT 5 6 4 44 | CONECT 6 1 5 45 | CONECT 7 1 17 8 46 | CONECT 8 7 9 10 47 | CONECT 9 8 48 | CONECT 10 8 11 49 | CONECT 11 16 10 12 50 | CONECT 12 11 13 51 | CONECT 13 12 14 52 | CONECT 14 13 15 53 | CONECT 15 14 16 54 | CONECT 16 11 15 55 | CONECT 17 7 18 25 56 | CONECT 18 19 23 17 57 | CONECT 19 20 18 58 | CONECT 20 21 19 34 59 | CONECT 21 20 22 33 60 | CONECT 22 21 23 61 | CONECT 23 22 24 18 62 | CONECT 24 23 25 63 | CONECT 25 26 17 24 64 | CONECT 26 31 27 25 65 | CONECT 27 26 28 66 | CONECT 28 27 29 67 | CONECT 29 28 32 30 68 | CONECT 30 29 31 69 | CONECT 31 26 30 70 | CONECT 32 29 71 | CONECT 33 21 72 | CONECT 34 20 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_19-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C13 LIG L 2 8.231 0.483 21.475 1.00 19.81 C 6 | HETATM 2 C21 LIG L 2 6.740 0.714 21.302 1.00 23.17 C 7 | HETATM 3 C20 LIG L 2 5.981 0.443 22.614 1.00 23.88 C 8 | HETATM 4 C19 LIG L 2 6.537 1.245 23.736 1.00 23.92 C 9 | HETATM 5 C18 LIG L 2 8.058 1.071 23.799 1.00 27.01 C 10 | HETATM 6 O17 LIG L 2 8.708 1.349 22.446 1.00 26.26 O 11 | HETATM 7 C11 LIG L 2 9.060 0.858 20.224 1.00 16.24 C 12 | HETATM 8 C12 LIG L 2 10.533 0.309 20.306 1.00 14.83 C 13 | HETATM 9 O14 LIG L 2 11.041 0.030 21.379 1.00 16.11 O 14 | HETATM 10 N15 LIG L 2 11.153 0.076 19.166 1.00 13.42 N 15 | HETATM 11 C16 LIG L 2 12.515 -0.426 19.110 1.00 12.02 C 16 | HETATM 12 C22 LIG L 2 13.391 0.617 18.474 1.00 11.29 C 17 | HETATM 13 C23 LIG L 2 14.798 0.127 18.389 1.00 11.62 C 18 | HETATM 14 C24 LIG L 2 14.868 -1.119 17.579 1.00 11.15 C 19 | HETATM 15 C25 LIG L 2 14.066 -2.175 18.178 1.00 12.04 C 20 | HETATM 16 C26 LIG L 2 12.600 -1.740 18.356 1.00 11.59 C 21 | HETATM 17 N7 LIG L 2 8.404 0.319 19.040 1.00 14.47 N 22 | HETATM 18 C6 LIG L 2 8.130 -1.002 18.761 1.00 14.37 C 23 | HETATM 19 C3 LIG L 2 8.328 -2.163 19.495 1.00 14.44 C 24 | HETATM 20 C2 LIG L 2 7.944 -3.342 18.881 1.00 14.60 C 25 | HETATM 21 C1 LIG L 2 7.383 -3.337 17.628 1.00 14.42 C 26 | HETATM 22 C4 LIG L 2 7.162 -2.175 16.917 1.00 13.44 C 27 | HETATM 23 C5 LIG L 2 7.572 -0.989 17.489 1.00 13.39 C 28 | HETATM 24 N9 LIG L 2 7.476 0.309 17.029 1.00 12.97 N 29 | HETATM 25 C8 LIG L 2 7.991 1.042 17.971 1.00 13.75 C 30 | HETATM 26 C10 LIG L 2 8.179 2.462 17.859 1.00 14.60 C 31 | HETATM 27 C27 LIG L 2 9.290 2.956 17.164 1.00 15.90 C 32 | HETATM 28 C28 LIG L 2 9.513 4.313 17.073 1.00 17.94 C 33 | HETATM 29 C29 LIG L 2 8.637 5.175 17.700 1.00 19.11 C 34 | HETATM 30 C31 LIG L 2 7.541 4.703 18.381 1.00 16.67 C 35 | HETATM 31 C30 LIG L 2 7.328 3.344 18.468 1.00 14.91 C 36 | HETATM 32 CL34 LIG L 2 8.895 6.901 17.600 1.00 25.71 Cl 37 | HETATM 33 F32 LIG L 2 7.026 -4.500 17.074 1.00 18.22 F 38 | HETATM 34 CL33 LIG L 2 8.145 -4.809 19.738 1.00 18.64 Cl 39 | CONECT 1 7 6 2 40 | CONECT 2 1 3 41 | CONECT 3 4 2 42 | CONECT 4 5 3 43 | CONECT 5 6 4 44 | CONECT 6 1 5 45 | CONECT 7 1 8 17 46 | CONECT 8 7 10 9 47 | CONECT 9 8 48 | CONECT 10 8 11 49 | CONECT 11 12 10 16 50 | CONECT 12 11 13 51 | CONECT 13 12 14 52 | CONECT 14 13 15 53 | CONECT 15 14 16 54 | CONECT 16 11 15 55 | CONECT 17 7 18 25 56 | CONECT 18 19 23 17 57 | CONECT 19 20 18 58 | CONECT 20 21 19 34 59 | CONECT 21 22 33 20 60 | CONECT 22 21 23 61 | CONECT 23 22 18 24 62 | CONECT 24 23 25 63 | CONECT 25 26 17 24 64 | CONECT 26 25 31 27 65 | CONECT 27 26 28 66 | CONECT 28 27 29 67 | CONECT 29 28 32 30 68 | CONECT 30 29 31 69 | CONECT 31 26 30 70 | CONECT 32 29 71 | CONECT 33 21 72 | CONECT 34 20 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_2-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C19 LIG L 1 -13.213 51.354 3.421 1.00 26.68 C 6 | HETATM 2 C14 LIG L 1 -13.917 50.184 3.860 1.00 25.15 C 7 | HETATM 3 C16 LIG L 1 -14.322 49.228 2.927 1.00 29.95 C 8 | HETATM 4 C15 LIG L 1 -15.025 48.110 3.308 1.00 27.62 C 9 | HETATM 5 C17 LIG L 1 -15.379 47.935 4.636 1.00 29.00 C 10 | HETATM 6 C13 LIG L 1 -15.009 48.841 5.619 1.00 26.00 C 11 | HETATM 7 C18 LIG L 1 -15.385 48.570 7.081 1.00 28.33 C 12 | HETATM 8 C12 LIG L 1 -14.282 49.989 5.220 1.00 26.64 C 13 | HETATM 9 N3 LIG L 1 -13.902 51.005 6.200 1.00 24.14 N 14 | HETATM 10 C2 LIG L 1 -14.788 51.523 7.122 1.00 26.05 C 15 | HETATM 11 C1 LIG L 1 -16.030 52.007 6.889 1.00 25.26 C 16 | HETATM 12 N10 LIG L 1 -16.651 52.396 8.029 1.00 27.94 N 17 | HETATM 13 C5 LIG L 1 -15.782 52.142 9.013 1.00 28.70 C 18 | HETATM 14 C4 LIG L 1 -15.884 52.336 10.414 1.00 29.38 C 19 | HETATM 15 C9 LIG L 1 -14.831 52.007 11.230 1.00 29.32 C 20 | HETATM 16 C8 LIG L 1 -13.619 51.433 10.688 1.00 27.33 C 21 | HETATM 17 C7 LIG L 1 -13.483 51.227 9.358 1.00 25.00 C 22 | HETATM 18 C11 LIG L 1 -12.249 50.664 8.786 1.00 24.21 C 23 | HETATM 19 N6 LIG L 1 -14.579 51.584 8.514 1.00 25.16 N 24 | HETATM 20 C20 LIG L 1 -16.642 52.102 5.559 1.00 26.80 C 25 | HETATM 21 C21 LIG L 1 -16.183 52.989 4.600 1.00 31.34 C 26 | HETATM 22 F24 LIG L 1 -15.203 53.852 4.951 1.00 31.82 F 27 | HETATM 23 C27 LIG L 1 -16.666 53.030 3.310 1.00 30.42 C 28 | HETATM 24 C25 LIG L 1 -17.666 52.155 2.964 1.00 29.10 C 29 | HETATM 25 C26 LIG L 1 -18.148 51.242 3.874 1.00 29.50 C 30 | HETATM 26 C22 LIG L 1 -17.609 51.221 5.129 1.00 28.47 C 31 | HETATM 27 F23 LIG L 1 -18.086 50.319 6.015 1.00 31.35 F 32 | CONECT 1 2 33 | CONECT 2 1 3 8 34 | CONECT 3 2 4 35 | CONECT 4 3 5 36 | CONECT 5 4 6 37 | CONECT 6 5 7 8 38 | CONECT 7 6 39 | CONECT 8 2 6 9 40 | CONECT 9 8 10 41 | CONECT 10 9 11 19 42 | CONECT 11 10 12 20 43 | CONECT 12 11 13 44 | CONECT 13 12 14 19 45 | CONECT 14 13 15 46 | CONECT 15 14 16 47 | CONECT 16 15 17 48 | CONECT 17 16 18 19 49 | CONECT 18 17 50 | CONECT 19 10 13 17 51 | CONECT 20 11 21 26 52 | CONECT 21 20 22 23 53 | CONECT 22 21 54 | CONECT 23 21 24 55 | CONECT 24 23 25 56 | CONECT 25 24 26 57 | CONECT 26 20 25 27 58 | CONECT 27 26 59 | END 60 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_21-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F19 LIG L 1 8.534 27.283 2.655 1.00 30.03 F 6 | HETATM 2 C13 LIG L 1 9.645 26.586 2.964 1.00 24.26 C 7 | HETATM 3 C9 LIG L 1 10.815 26.804 2.256 1.00 25.41 C 8 | HETATM 4 C5 LIG L 1 11.928 26.055 2.614 1.00 21.67 C 9 | HETATM 5 N3 LIG L 1 13.197 26.039 2.111 1.00 23.07 N 10 | HETATM 6 C2 LIG L 1 13.806 25.080 2.762 1.00 23.18 C 11 | HETATM 7 C12 LIG L 1 15.176 24.700 2.554 1.00 25.39 C 12 | HETATM 8 C16 LIG L 1 15.472 23.672 1.672 1.00 27.79 C 13 | HETATM 9 C23 LIG L 1 16.772 23.221 1.508 1.00 32.29 C 14 | HETATM 10 C21 LIG L 1 17.780 23.810 2.229 1.00 35.62 C 15 | HETATM 11 CL24 LIG L 1 19.422 23.256 2.019 1.00 44.05 Cl 16 | HETATM 12 C22 LIG L 1 17.514 24.821 3.125 1.00 36.31 C 17 | HETATM 13 C17 LIG L 1 16.206 25.262 3.291 1.00 35.64 C 18 | HETATM 14 N1 LIG L 1 13.007 24.469 3.687 1.00 24.65 N 19 | HETATM 15 C7 LIG L 1 13.420 23.357 4.562 1.00 28.77 C 20 | HETATM 16 C15 LIG L 1 13.315 23.692 6.065 1.00 30.24 C 21 | HETATM 17 C25 LIG L 1 13.957 22.620 6.961 1.00 30.95 C 22 | HETATM 18 C29 LIG L 1 13.886 22.992 8.450 1.00 30.39 C 23 | HETATM 19 C33 LIG L 1 14.467 24.373 8.674 1.00 34.26 C 24 | HETATM 20 C30 LIG L 1 13.714 25.387 7.860 1.00 33.10 C 25 | HETATM 21 C26 LIG L 1 13.872 25.067 6.385 1.00 33.70 C 26 | HETATM 22 C6 LIG L 1 12.624 22.089 4.187 1.00 27.91 C 27 | HETATM 23 O14 LIG L 1 11.927 21.522 5.002 1.00 32.77 O 28 | HETATM 24 N10 LIG L 1 12.672 21.772 2.918 1.00 31.21 N 29 | HETATM 25 C20 LIG L 1 12.107 20.713 2.254 1.00 28.97 C 30 | HETATM 26 C27 LIG L 1 12.854 19.571 1.913 1.00 33.26 C 31 | HETATM 27 C31 LIG L 1 12.260 18.579 1.133 1.00 35.06 C 32 | HETATM 28 C34 LIG L 1 10.921 18.677 0.798 1.00 35.07 C 33 | HETATM 29 C32 LIG L 1 10.198 19.785 1.172 1.00 33.75 C 34 | HETATM 30 C28 LIG L 1 10.791 20.808 1.879 1.00 31.76 C 35 | HETATM 31 C4 LIG L 1 11.778 25.032 3.562 1.00 25.63 C 36 | HETATM 32 C8 LIG L 1 10.646 24.866 4.267 1.00 25.32 C 37 | HETATM 33 C11 LIG L 1 9.562 25.616 3.927 1.00 26.73 C 38 | HETATM 34 F18 LIG L 1 8.405 25.445 4.604 1.00 32.07 F 39 | CONECT 1 2 40 | CONECT 2 33 3 1 41 | CONECT 3 2 4 42 | CONECT 4 31 3 5 43 | CONECT 5 6 4 44 | CONECT 6 7 14 5 45 | CONECT 7 6 13 8 46 | CONECT 8 7 9 47 | CONECT 9 8 10 48 | CONECT 10 12 11 9 49 | CONECT 11 10 50 | CONECT 12 13 10 51 | CONECT 13 7 12 52 | CONECT 14 6 31 15 53 | CONECT 15 16 22 14 54 | CONECT 16 15 17 21 55 | CONECT 17 16 18 56 | CONECT 18 17 19 57 | CONECT 19 18 20 58 | CONECT 20 21 19 59 | CONECT 21 16 20 60 | CONECT 22 23 15 24 61 | CONECT 23 22 62 | CONECT 24 25 22 63 | CONECT 25 26 24 30 64 | CONECT 26 25 27 65 | CONECT 27 26 28 66 | CONECT 28 27 29 67 | CONECT 29 30 28 68 | CONECT 30 25 29 69 | CONECT 31 14 32 4 70 | CONECT 32 33 31 71 | CONECT 33 32 34 2 72 | CONECT 34 33 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_21-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F19 LIG L 2 11.211 48.598 41.304 1.00 32.82 F 6 | HETATM 2 C13 LIG L 2 11.635 49.790 41.760 1.00 25.80 C 7 | HETATM 3 C9 LIG L 2 11.394 50.920 41.046 1.00 23.80 C 8 | HETATM 4 C5 LIG L 2 11.856 52.115 41.568 1.00 22.95 C 9 | HETATM 5 N3 LIG L 2 11.780 53.401 41.056 1.00 25.89 N 10 | HETATM 6 C2 LIG L 2 12.356 54.154 41.940 1.00 27.26 C 11 | HETATM 7 C12 LIG L 2 12.549 55.593 41.810 1.00 31.93 C 12 | HETATM 8 C16 LIG L 2 13.723 56.085 41.282 1.00 36.98 C 13 | HETATM 9 C23 LIG L 2 13.975 57.445 41.240 1.00 36.78 C 14 | HETATM 10 C21 LIG L 2 13.037 58.309 41.740 1.00 39.70 C 15 | HETATM 11 CL24 LIG L 2 13.345 60.005 41.699 1.00 47.01 Cl 16 | HETATM 12 C22 LIG L 2 11.886 57.856 42.289 1.00 39.88 C 17 | HETATM 13 C17 LIG L 2 11.645 56.495 42.345 1.00 40.03 C 18 | HETATM 14 N1 LIG L 2 12.804 53.446 43.026 1.00 28.58 N 19 | HETATM 15 C7 LIG L 2 13.525 54.036 44.155 1.00 32.21 C 20 | HETATM 16 C15 LIG L 2 12.779 53.877 45.475 1.00 31.76 C 21 | HETATM 17 C25 LIG L 2 13.487 54.626 46.613 1.00 33.39 C 22 | HETATM 18 C29 LIG L 2 12.715 54.529 47.954 1.00 32.95 C 23 | HETATM 19 C33 LIG L 2 11.223 54.949 47.774 1.00 33.22 C 24 | HETATM 20 C30 LIG L 2 10.542 54.160 46.678 1.00 30.88 C 25 | HETATM 21 C26 LIG L 2 11.326 54.308 45.341 1.00 33.74 C 26 | HETATM 22 C6 LIG L 2 14.920 53.485 44.174 1.00 33.08 C 27 | HETATM 23 O14 LIG L 2 15.246 52.633 44.979 1.00 33.77 O 28 | HETATM 24 N10 LIG L 2 15.710 53.916 43.175 1.00 41.07 N 29 | HETATM 25 C20 LIG L 2 17.010 53.468 42.923 1.00 37.53 C 30 | HETATM 26 C27 LIG L 2 18.106 54.308 42.897 1.00 41.39 C 31 | HETATM 27 C31 LIG L 2 19.356 53.784 42.621 1.00 41.94 C 32 | HETATM 28 C34 LIG L 2 19.517 52.418 42.418 1.00 42.59 C 33 | HETATM 29 C32 LIG L 2 18.434 51.580 42.501 1.00 45.23 C 34 | HETATM 30 C28 LIG L 2 17.176 52.091 42.755 1.00 38.86 C 35 | HETATM 31 C4 LIG L 2 12.518 52.120 42.781 1.00 24.97 C 36 | HETATM 32 C8 LIG L 2 12.654 51.011 43.527 1.00 27.02 C 37 | HETATM 33 C11 LIG L 2 12.221 49.841 42.992 1.00 26.71 C 38 | HETATM 34 F18 LIG L 2 12.417 48.702 43.646 1.00 31.25 F 39 | CONECT 1 2 40 | CONECT 2 33 1 3 41 | CONECT 3 2 4 42 | CONECT 4 31 3 5 43 | CONECT 5 6 4 44 | CONECT 6 7 14 5 45 | CONECT 7 13 8 6 46 | CONECT 8 7 9 47 | CONECT 9 8 10 48 | CONECT 10 11 12 9 49 | CONECT 11 10 50 | CONECT 12 13 10 51 | CONECT 13 7 12 52 | CONECT 14 6 31 15 53 | CONECT 15 16 22 14 54 | CONECT 16 21 15 17 55 | CONECT 17 16 18 56 | CONECT 18 17 19 57 | CONECT 19 18 20 58 | CONECT 20 21 19 59 | CONECT 21 16 20 60 | CONECT 22 15 23 24 61 | CONECT 23 22 62 | CONECT 24 25 22 63 | CONECT 25 24 30 26 64 | CONECT 26 25 27 65 | CONECT 27 26 28 66 | CONECT 28 27 29 67 | CONECT 29 30 28 68 | CONECT 30 25 29 69 | CONECT 31 4 14 32 70 | CONECT 32 33 31 71 | CONECT 33 2 34 32 72 | CONECT 34 33 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_23-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C13 LIG L 1 43.713 10.534 -2.674 1.00 61.03 C 6 | HETATM 2 C12 LIG L 1 44.117 11.854 -2.591 1.00 57.14 C 7 | HETATM 3 C14 LIG L 1 44.504 12.377 -3.932 1.00 62.02 C 8 | HETATM 4 C10 LIG L 1 43.070 12.714 -1.893 1.00 51.43 C 9 | HETATM 5 O9 LIG L 1 42.671 13.811 -2.568 1.00 51.43 O 10 | HETATM 6 N8 LIG L 1 41.712 14.518 -1.793 1.00 50.51 N 11 | HETATM 7 C7 LIG L 1 41.581 13.825 -0.673 1.00 47.85 C 12 | HETATM 8 C3 LIG L 1 40.580 14.296 0.313 1.00 45.41 C 13 | HETATM 9 C4 LIG L 1 39.256 14.462 -0.091 1.00 49.61 C 14 | HETATM 10 C5 LIG L 1 38.303 14.880 0.801 1.00 51.75 C 15 | HETATM 11 C6 LIG L 1 38.646 15.148 2.108 1.00 56.31 C 16 | HETATM 12 C1 LIG L 1 39.942 14.994 2.533 1.00 54.55 C 17 | HETATM 13 C2 LIG L 1 40.901 14.581 1.627 1.00 55.38 C 18 | HETATM 14 CL18 LIG L 1 42.513 14.421 2.161 1.00 71.25 Cl 19 | HETATM 15 C11 LIG L 1 42.440 12.654 -0.678 1.00 43.75 C 20 | HETATM 16 C15 LIG L 1 42.597 11.550 0.282 1.00 45.47 C 21 | HETATM 17 O17 LIG L 1 43.523 10.832 0.203 1.00 56.40 O 22 | HETATM 18 N16 LIG L 1 41.632 11.341 1.198 1.00 49.65 N 23 | HETATM 19 C19 LIG L 1 41.667 10.216 2.123 1.00 50.47 C 24 | HETATM 20 C21 LIG L 1 40.274 9.594 2.172 1.00 53.45 C 25 | HETATM 21 C20 LIG L 1 42.155 10.572 3.514 1.00 56.16 C 26 | HETATM 22 C22 LIG L 1 42.775 9.584 4.284 1.00 54.21 C 27 | HETATM 23 C23 LIG L 1 43.203 9.824 5.552 1.00 53.78 C 28 | HETATM 24 C26 LIG L 1 43.022 11.094 6.146 1.00 53.91 C 29 | HETATM 25 C27 LIG L 1 43.454 11.402 7.460 1.00 55.74 C 30 | HETATM 26 C28 LIG L 1 43.243 12.646 8.003 1.00 56.74 C 31 | HETATM 27 C29 LIG L 1 42.595 13.630 7.277 1.00 47.82 C 32 | HETATM 28 C30 LIG L 1 42.157 13.371 6.003 1.00 55.53 C 33 | HETATM 29 C25 LIG L 1 42.358 12.092 5.404 1.00 53.51 C 34 | HETATM 30 C24 LIG L 1 41.934 11.799 4.082 1.00 55.68 C 35 | CONECT 1 2 36 | CONECT 2 1 3 4 37 | CONECT 3 2 38 | CONECT 4 2 5 15 39 | CONECT 5 4 6 40 | CONECT 6 5 7 41 | CONECT 7 6 8 15 42 | CONECT 8 7 9 13 43 | CONECT 9 8 10 44 | CONECT 10 9 11 45 | CONECT 11 10 12 46 | CONECT 12 11 13 47 | CONECT 13 8 12 14 48 | CONECT 14 13 49 | CONECT 15 4 7 16 50 | CONECT 16 15 17 18 51 | CONECT 17 16 52 | CONECT 18 16 19 53 | CONECT 19 18 20 21 54 | CONECT 20 19 55 | CONECT 21 19 22 30 56 | CONECT 22 21 23 57 | CONECT 23 22 24 58 | CONECT 24 23 25 29 59 | CONECT 25 24 26 60 | CONECT 26 25 27 61 | CONECT 27 26 28 62 | CONECT 28 27 29 63 | CONECT 29 24 28 30 64 | CONECT 30 21 29 65 | END 66 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_24-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F23 LIG L 1 26.023 20.400 1.921 1.00 42.31 F 6 | HETATM 2 C16 LIG L 1 25.323 21.570 1.731 1.00 28.85 C 7 | HETATM 3 C28 LIG L 1 25.927 22.636 1.087 1.00 26.30 C 8 | HETATM 4 C32 LIG L 1 25.172 23.778 0.860 1.00 25.34 C 9 | HETATM 5 C31 LIG L 1 23.858 23.839 1.281 1.00 24.06 C 10 | HETATM 6 C27 LIG L 1 23.291 22.782 1.973 1.00 24.84 C 11 | HETATM 7 C14 LIG L 1 24.036 21.599 2.166 1.00 22.93 C 12 | HETATM 8 N9 LIG L 1 23.487 20.497 2.800 1.00 23.49 N 13 | HETATM 9 C6 LIG L 1 23.275 20.379 4.082 1.00 22.72 C 14 | HETATM 10 O15 LIG L 1 23.809 21.075 4.903 1.00 27.07 O 15 | HETATM 11 C7 LIG L 1 22.514 19.106 4.522 1.00 22.89 C 16 | HETATM 12 C17 LIG L 1 22.725 18.783 6.048 1.00 25.36 C 17 | HETATM 13 C29 LIG L 1 22.043 19.818 6.968 1.00 23.86 C 18 | HETATM 14 C33 LIG L 1 22.100 19.426 8.478 1.00 23.50 C 19 | HETATM 15 C35 LIG L 1 21.570 18.018 8.717 1.00 26.86 C 20 | HETATM 16 C34 LIG L 1 22.361 17.039 7.897 1.00 25.55 C 21 | HETATM 17 C30 LIG L 1 22.210 17.373 6.388 1.00 27.79 C 22 | HETATM 18 N1 LIG L 1 22.926 17.989 3.665 1.00 22.91 N 23 | HETATM 19 C2 LIG L 1 22.104 17.359 2.761 1.00 22.24 C 24 | HETATM 20 N3 LIG L 1 22.703 16.387 2.122 1.00 22.02 N 25 | HETATM 21 C5 LIG L 1 23.984 16.404 2.602 1.00 19.06 C 26 | HETATM 22 C10 LIG L 1 25.093 15.680 2.212 1.00 22.22 C 27 | HETATM 23 C13 LIG L 1 26.273 15.934 2.892 1.00 22.74 C 28 | HETATM 24 F21 LIG L 1 27.367 15.277 2.559 1.00 23.31 F 29 | HETATM 25 C11 LIG L 1 26.390 16.902 3.812 1.00 24.68 C 30 | HETATM 26 F20 LIG L 1 27.641 17.098 4.395 1.00 27.31 F 31 | HETATM 27 C8 LIG L 1 25.334 17.690 4.178 1.00 23.15 C 32 | HETATM 28 C4 LIG L 1 24.143 17.448 3.526 1.00 21.09 C 33 | HETATM 29 C12 LIG L 1 20.713 17.730 2.585 1.00 25.04 C 34 | HETATM 30 C18 LIG L 1 20.342 18.756 1.722 1.00 27.21 C 35 | HETATM 31 C25 LIG L 1 19.003 19.176 1.630 1.00 28.17 C 36 | HETATM 32 C22 LIG L 1 18.061 18.496 2.332 1.00 32.63 C 37 | HETATM 33 CL26 LIG L 1 16.401 18.950 2.216 1.00 35.74 Cl 38 | HETATM 34 C24 LIG L 1 18.405 17.466 3.174 1.00 30.89 C 39 | HETATM 35 C19 LIG L 1 19.724 17.092 3.303 1.00 30.48 C 40 | CONECT 1 2 41 | CONECT 2 7 1 3 42 | CONECT 3 2 4 43 | CONECT 4 3 5 44 | CONECT 5 6 4 45 | CONECT 6 7 5 46 | CONECT 7 2 6 8 47 | CONECT 8 7 9 48 | CONECT 9 11 8 10 49 | CONECT 10 9 50 | CONECT 11 12 9 18 51 | CONECT 12 13 11 17 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 14 16 55 | CONECT 16 17 15 56 | CONECT 17 12 16 57 | CONECT 18 19 28 11 58 | CONECT 19 29 18 20 59 | CONECT 20 19 21 60 | CONECT 21 22 28 20 61 | CONECT 22 21 23 62 | CONECT 23 22 25 24 63 | CONECT 24 23 64 | CONECT 25 23 27 26 65 | CONECT 26 25 66 | CONECT 27 25 28 67 | CONECT 28 18 21 27 68 | CONECT 29 19 30 35 69 | CONECT 30 29 31 70 | CONECT 31 30 32 71 | CONECT 32 31 33 34 72 | CONECT 33 32 73 | CONECT 34 35 32 74 | CONECT 35 29 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_24-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F23 LIG L 2 19.799 -8.897 42.244 1.00 42.20 F 6 | HETATM 2 C16 LIG L 2 18.808 -9.763 42.306 1.00 38.21 C 7 | HETATM 3 C28 LIG L 2 17.520 -9.320 42.022 1.00 36.00 C 8 | HETATM 4 C32 LIG L 2 16.506 -10.246 42.096 1.00 32.20 C 9 | HETATM 5 C31 LIG L 2 16.777 -11.576 42.397 1.00 35.67 C 10 | HETATM 6 C27 LIG L 2 18.080 -11.996 42.706 1.00 33.50 C 11 | HETATM 7 C14 LIG L 2 19.118 -11.084 42.611 1.00 31.57 C 12 | HETATM 8 N9 LIG L 2 20.436 -11.462 42.861 1.00 35.25 N 13 | HETATM 9 C6 LIG L 2 21.136 -11.212 43.973 1.00 30.84 C 14 | HETATM 10 O15 LIG L 2 20.690 -10.566 44.905 1.00 31.22 O 15 | HETATM 11 C7 LIG L 2 22.579 -11.759 43.971 1.00 27.17 C 16 | HETATM 12 C17 LIG L 2 23.309 -11.543 45.341 1.00 27.06 C 17 | HETATM 13 C29 LIG L 2 22.664 -12.389 46.422 1.00 29.47 C 18 | HETATM 14 C33 LIG L 2 23.386 -12.202 47.792 1.00 27.83 C 19 | HETATM 15 C35 LIG L 2 24.864 -12.536 47.678 1.00 27.51 C 20 | HETATM 16 C34 LIG L 2 25.523 -11.711 46.621 1.00 26.87 C 21 | HETATM 17 C30 LIG L 2 24.780 -11.896 45.243 1.00 26.15 C 22 | HETATM 18 N1 LIG L 2 23.324 -11.169 42.848 1.00 25.80 N 23 | HETATM 19 C2 LIG L 2 23.767 -11.864 41.768 1.00 23.73 C 24 | HETATM 20 N3 LIG L 2 24.314 -11.085 40.860 1.00 23.06 N 25 | HETATM 21 C5 LIG L 2 24.211 -9.826 41.386 1.00 20.99 C 26 | HETATM 22 C10 LIG L 2 24.695 -8.617 40.901 1.00 22.75 C 27 | HETATM 23 C13 LIG L 2 24.426 -7.488 41.624 1.00 24.77 C 28 | HETATM 24 F21 LIG L 2 24.776 -6.318 41.154 1.00 28.19 F 29 | HETATM 25 C11 LIG L 2 23.779 -7.536 42.811 1.00 27.53 C 30 | HETATM 26 F20 LIG L 2 23.617 -6.415 43.477 1.00 31.15 F 31 | HETATM 27 C8 LIG L 2 23.361 -8.717 43.353 1.00 25.26 C 32 | HETATM 28 C4 LIG L 2 23.577 -9.854 42.594 1.00 22.84 C 33 | HETATM 29 C12 LIG L 2 23.580 -13.294 41.638 1.00 31.55 C 34 | HETATM 30 C18 LIG L 2 22.481 -13.779 40.961 1.00 32.34 C 35 | HETATM 31 C25 LIG L 2 22.236 -15.127 40.899 1.00 32.90 C 36 | HETATM 32 C22 LIG L 2 23.099 -15.995 41.515 1.00 36.80 C 37 | HETATM 33 CL26 LIG L 2 22.779 -17.678 41.448 1.00 39.90 Cl 38 | HETATM 34 C24 LIG L 2 24.172 -15.549 42.206 1.00 35.84 C 39 | HETATM 35 C19 LIG L 2 24.410 -14.194 42.283 1.00 34.94 C 40 | CONECT 1 2 41 | CONECT 2 7 1 3 42 | CONECT 3 2 4 43 | CONECT 4 3 5 44 | CONECT 5 6 4 45 | CONECT 6 7 5 46 | CONECT 7 8 6 2 47 | CONECT 8 7 9 48 | CONECT 9 8 10 11 49 | CONECT 10 9 50 | CONECT 11 12 9 18 51 | CONECT 12 13 17 11 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 14 16 55 | CONECT 16 17 15 56 | CONECT 17 12 16 57 | CONECT 18 19 28 11 58 | CONECT 19 29 18 20 59 | CONECT 20 19 21 60 | CONECT 21 22 28 20 61 | CONECT 22 23 21 62 | CONECT 23 22 25 24 63 | CONECT 24 23 64 | CONECT 25 23 27 26 65 | CONECT 26 25 66 | CONECT 27 25 28 67 | CONECT 28 18 27 21 68 | CONECT 29 30 35 19 69 | CONECT 30 29 31 70 | CONECT 31 30 32 71 | CONECT 32 33 34 31 72 | CONECT 33 32 73 | CONECT 34 35 32 74 | CONECT 35 29 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_3-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 F27 LIG L 1 3.511 66.961 13.804 1.00 62.11 F 6 | HETATM 2 C26 LIG L 1 4.497 66.147 14.153 1.00 53.81 C 7 | HETATM 3 C24 LIG L 1 4.188 65.028 14.865 1.00 60.20 C 8 | HETATM 4 C21 LIG L 1 5.201 64.173 15.219 1.00 59.58 C 9 | HETATM 5 C18 LIG L 1 6.505 64.394 14.801 1.00 56.74 C 10 | HETATM 6 C15 LIG L 1 7.520 63.466 15.221 1.00 52.25 C 11 | HETATM 7 C11 LIG L 1 8.819 63.657 15.186 1.00 52.66 C 12 | HETATM 8 C6 LIG L 1 9.683 62.650 15.699 1.00 56.32 C 13 | HETATM 9 O12 LIG L 1 9.264 61.572 16.093 1.00 61.52 O 14 | HETATM 10 N2 LIG L 1 11.009 62.919 15.795 1.00 60.11 N 15 | HETATM 11 C1 LIG L 1 11.915 61.923 16.371 1.00 63.04 C 16 | HETATM 12 C3 LIG L 1 13.312 62.118 15.908 1.00 57.87 C 17 | HETATM 13 C7 LIG L 1 14.187 61.006 16.432 1.00 67.26 C 18 | HETATM 14 C13 LIG L 1 14.226 60.998 17.937 1.00 65.88 C 19 | HETATM 15 C8 LIG L 1 12.840 60.851 18.502 1.00 68.84 C 20 | HETATM 16 C4 LIG L 1 11.873 61.932 17.925 1.00 68.71 C 21 | HETATM 17 C5 LIG L 1 11.559 64.170 15.400 1.00 63.02 C 22 | HETATM 18 O10 LIG L 1 12.007 64.934 16.229 1.00 58.88 O 23 | HETATM 19 N9 LIG L 1 11.595 64.378 14.067 1.00 59.34 N 24 | HETATM 20 C14 LIG L 1 12.049 65.635 13.517 1.00 57.33 C 25 | HETATM 21 C16 LIG L 1 13.128 65.451 12.476 1.00 59.33 C 26 | HETATM 22 C19 LIG L 1 12.567 64.953 11.151 1.00 60.48 C 27 | HETATM 23 C23 LIG L 1 11.459 65.821 10.665 1.00 57.71 C 28 | HETATM 24 C20 LIG L 1 10.351 65.876 11.671 1.00 59.53 C 29 | HETATM 25 C17 LIG L 1 10.839 66.441 12.961 1.00 60.02 C 30 | HETATM 26 C22 LIG L 1 6.773 65.564 14.080 1.00 62.05 C 31 | HETATM 27 C25 LIG L 1 5.756 66.447 13.754 1.00 57.06 C 32 | CONECT 1 2 33 | CONECT 2 1 3 27 34 | CONECT 3 2 4 35 | CONECT 4 3 5 36 | CONECT 5 4 6 26 37 | CONECT 6 5 7 38 | CONECT 7 6 8 39 | CONECT 8 7 9 10 40 | CONECT 9 8 41 | CONECT 10 8 11 17 42 | CONECT 11 10 12 16 43 | CONECT 12 11 13 44 | CONECT 13 12 14 45 | CONECT 14 13 15 46 | CONECT 15 14 16 47 | CONECT 16 11 15 48 | CONECT 17 10 18 19 49 | CONECT 18 17 50 | CONECT 19 17 20 51 | CONECT 20 19 21 25 52 | CONECT 21 20 22 53 | CONECT 22 21 23 54 | CONECT 23 22 24 55 | CONECT 24 23 25 56 | CONECT 25 20 24 57 | CONECT 26 5 27 58 | CONECT 27 2 26 59 | END 60 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_4-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C20 LIG L 1 -11.050 36.767 -5.633 1.00 58.75 C 6 | HETATM 2 C12 LIG L 1 -10.896 37.792 -4.575 1.00 56.59 C 7 | HETATM 3 O19 LIG L 1 -10.786 37.358 -3.304 1.00 57.46 O 8 | HETATM 4 N18 LIG L 1 -10.625 38.487 -2.445 1.00 53.49 N 9 | HETATM 5 C11 LIG L 1 -10.626 39.534 -3.234 1.00 52.48 C 10 | HETATM 6 C17 LIG L 1 -10.523 40.864 -2.601 1.00 52.79 C 11 | HETATM 7 C24 LIG L 1 -11.402 41.192 -1.571 1.00 54.06 C 12 | HETATM 8 C27 LIG L 1 -11.333 42.423 -0.941 1.00 58.32 C 13 | HETATM 9 C28 LIG L 1 -10.368 43.321 -1.342 1.00 66.28 C 14 | HETATM 10 CL29 LIG L 1 -10.264 44.851 -0.570 1.00101.33 Cl 15 | HETATM 11 C25 LIG L 1 -9.473 43.030 -2.341 1.00 60.02 C 16 | HETATM 12 C23 LIG L 1 -9.559 41.813 -2.965 1.00 55.67 C 17 | HETATM 13 CL26 LIG L 1 -8.444 41.513 -4.216 1.00 59.70 Cl 18 | HETATM 14 C5 LIG L 1 -10.793 39.148 -4.609 1.00 54.52 C 19 | HETATM 15 C2 LIG L 1 -10.844 40.020 -5.786 1.00 52.77 C 20 | HETATM 16 O6 LIG L 1 -9.944 39.784 -6.577 1.00 53.70 O 21 | HETATM 17 N1 LIG L 1 -11.839 40.914 -6.016 1.00 52.13 N 22 | HETATM 18 C3 LIG L 1 -12.978 41.100 -5.094 1.00 49.74 C 23 | HETATM 19 C7 LIG L 1 -14.319 40.702 -5.720 1.00 48.64 C 24 | HETATM 20 C13 LIG L 1 -15.402 40.692 -4.649 1.00 46.55 C 25 | HETATM 21 C21 LIG L 1 -15.480 42.041 -3.950 1.00 46.33 C 26 | HETATM 22 C14 LIG L 1 -14.103 42.451 -3.375 1.00 47.63 C 27 | HETATM 23 C8 LIG L 1 -13.044 42.466 -4.447 1.00 47.51 C 28 | HETATM 24 C4 LIG L 1 -11.837 41.674 -7.302 1.00 55.12 C 29 | HETATM 25 C9 LIG L 1 -10.566 42.540 -7.546 1.00 55.43 C 30 | HETATM 26 C15 LIG L 1 -10.657 43.305 -8.872 1.00 56.73 C 31 | HETATM 27 C22 LIG L 1 -10.907 42.354 -10.022 1.00 56.08 C 32 | HETATM 28 C16 LIG L 1 -12.206 41.587 -9.805 1.00 55.83 C 33 | HETATM 29 C10 LIG L 1 -12.171 40.784 -8.505 1.00 50.34 C 34 | CONECT 1 2 35 | CONECT 2 1 3 14 36 | CONECT 3 2 4 37 | CONECT 4 3 5 38 | CONECT 5 4 6 14 39 | CONECT 6 5 7 12 40 | CONECT 7 6 8 41 | CONECT 8 7 9 42 | CONECT 9 8 10 11 43 | CONECT 10 9 44 | CONECT 11 9 12 45 | CONECT 12 6 11 13 46 | CONECT 13 12 47 | CONECT 14 2 5 15 48 | CONECT 15 14 16 17 49 | CONECT 16 15 50 | CONECT 17 15 18 24 51 | CONECT 18 17 19 23 52 | CONECT 19 18 20 53 | CONECT 20 19 21 54 | CONECT 21 20 22 55 | CONECT 22 21 23 56 | CONECT 23 18 22 57 | CONECT 24 17 25 29 58 | CONECT 25 24 26 59 | CONECT 26 25 27 60 | CONECT 27 26 28 61 | CONECT 28 27 29 62 | CONECT 29 24 28 63 | END 64 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_5-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C31 LIG A 500 9.991 19.594 -0.336 1.00 53.13 C 6 | HETATM 2 C28 LIG A 500 10.682 19.253 0.902 1.00 50.15 C 7 | HETATM 3 O22 LIG A 500 11.594 20.540 1.306 1.00 53.71 O 8 | HETATM 4 C11 LIG A 500 12.655 20.363 2.126 1.00 49.11 C 9 | HETATM 5 O18 LIG A 500 12.795 19.399 2.817 1.00 52.12 O 10 | HETATM 6 C2 LIG A 500 13.553 21.577 2.172 1.00 52.60 C 11 | HETATM 7 C6 LIG A 500 12.956 22.732 1.978 1.00 54.15 C 12 | HETATM 8 N3 LIG A 500 13.485 23.954 1.857 1.00 51.19 N 13 | HETATM 9 C12 LIG A 500 14.854 24.128 1.339 1.00 49.54 C 14 | HETATM 10 C7 LIG A 500 15.918 23.988 2.440 1.00 52.06 C 15 | HETATM 11 C24 LIG A 500 15.706 24.963 3.592 1.00 52.88 C 16 | HETATM 12 C25 LIG A 500 17.281 24.318 1.802 1.00 61.59 C 17 | HETATM 13 C4 LIG A 500 15.914 22.506 2.968 1.00 49.74 C 18 | HETATM 14 C1 LIG A 500 14.831 21.474 2.852 1.00 48.77 C 19 | HETATM 15 N5 LIG A 500 15.289 20.296 3.439 1.00 54.21 N 20 | HETATM 16 C10 LIG A 500 16.560 20.477 3.916 1.00 50.32 C 21 | HETATM 17 C27 LIG A 500 17.358 19.571 4.600 1.00 50.68 C 22 | HETATM 18 C30 LIG A 500 18.594 20.000 5.065 1.00 58.45 C 23 | HETATM 19 C29 LIG A 500 19.040 21.292 4.820 1.00 57.48 C 24 | HETATM 20 C26 LIG A 500 18.241 22.194 4.154 1.00 58.99 C 25 | HETATM 21 C9 LIG A 500 16.992 21.802 3.700 1.00 58.07 C 26 | HETATM 22 C8 LIG A 500 12.697 25.105 2.167 1.00 52.34 C 27 | HETATM 23 O16 LIG A 500 13.171 26.215 2.007 1.00 54.83 O 28 | HETATM 24 C13 LIG A 500 11.346 25.015 2.737 1.00 50.03 C 29 | HETATM 25 C19 LIG A 500 11.028 24.193 3.817 1.00 59.63 C 30 | HETATM 26 C20 LIG A 500 9.760 24.209 4.363 1.00 55.83 C 31 | HETATM 27 C17 LIG A 500 8.836 25.084 3.848 1.00 58.06 C 32 | HETATM 28 F23 LIG A 500 7.590 25.159 4.376 1.00 56.42 F 33 | HETATM 29 C15 LIG A 500 9.165 25.914 2.822 1.00 54.54 C 34 | HETATM 30 F21 LIG A 500 8.230 26.756 2.341 1.00 57.81 F 35 | HETATM 31 C14 LIG A 500 10.403 25.900 2.261 1.00 51.91 C 36 | CONECT 1 2 37 | CONECT 2 1 3 38 | CONECT 3 4 2 39 | CONECT 4 3 5 6 40 | CONECT 5 4 41 | CONECT 6 14 4 7 42 | CONECT 7 6 8 43 | CONECT 8 9 7 22 44 | CONECT 9 8 10 45 | CONECT 10 9 11 12 13 46 | CONECT 11 10 47 | CONECT 12 10 48 | CONECT 13 14 21 10 49 | CONECT 14 15 13 6 50 | CONECT 15 14 16 51 | CONECT 16 15 17 21 52 | CONECT 17 16 18 53 | CONECT 18 17 19 54 | CONECT 19 20 18 55 | CONECT 20 19 21 56 | CONECT 21 16 20 13 57 | CONECT 22 24 8 23 58 | CONECT 23 22 59 | CONECT 24 25 22 31 60 | CONECT 25 24 26 61 | CONECT 26 27 25 62 | CONECT 27 29 26 28 63 | CONECT 28 27 64 | CONECT 29 31 27 30 65 | CONECT 30 29 66 | CONECT 31 24 29 67 | END 68 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_5-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C31 LIG C 500 18.360 52.324 41.656 1.00 69.92 C 6 | HETATM 2 C28 LIG C 500 18.578 53.525 42.551 1.00 71.99 C 7 | HETATM 3 O22 LIG C 500 17.277 54.376 42.517 1.00 76.95 O 8 | HETATM 4 C11 LIG C 500 17.221 55.505 43.281 1.00 70.08 C 9 | HETATM 5 O18 LIG C 500 18.140 55.948 43.931 1.00 77.91 O 10 | HETATM 6 C2 LIG C 500 15.887 56.103 43.233 1.00 68.89 C 11 | HETATM 7 C6 LIG C 500 14.892 55.257 43.035 1.00 68.72 C 12 | HETATM 8 N3 LIG C 500 13.727 55.534 42.390 1.00 68.37 N 13 | HETATM 9 C12 LIG C 500 13.590 56.816 41.673 1.00 73.62 C 14 | HETATM 10 C7 LIG C 500 13.381 58.072 42.538 1.00 81.40 C 15 | HETATM 11 C24 LIG C 500 12.111 57.950 43.393 1.00 89.89 C 16 | HETATM 12 C25 LIG C 500 13.189 59.238 41.557 1.00 80.76 C 17 | HETATM 13 C4 LIG C 500 14.595 58.359 43.438 1.00 73.45 C 18 | HETATM 14 C1 LIG C 500 15.745 57.452 43.717 1.00 70.92 C 19 | HETATM 15 N5 LIG C 500 16.650 58.154 44.553 1.00 74.73 N 20 | HETATM 16 C10 LIG C 500 16.138 59.447 44.790 1.00 73.16 C 21 | HETATM 17 C27 LIG C 500 16.658 60.506 45.552 1.00 77.86 C 22 | HETATM 18 C30 LIG C 500 15.942 61.701 45.643 1.00 76.29 C 23 | HETATM 19 C29 LIG C 500 14.730 61.854 44.992 1.00 78.08 C 24 | HETATM 20 C26 LIG C 500 14.207 60.828 44.243 1.00 79.34 C 25 | HETATM 21 C9 LIG C 500 14.895 59.628 44.149 1.00 74.10 C 26 | HETATM 22 C8 LIG C 500 12.671 54.565 42.329 1.00 69.86 C 27 | HETATM 23 O16 LIG C 500 11.673 54.832 41.697 1.00 72.90 O 28 | HETATM 24 C13 LIG C 500 12.775 53.212 42.993 1.00 74.37 C 29 | HETATM 25 C19 LIG C 500 13.382 53.022 44.238 1.00 75.51 C 30 | HETATM 26 C20 LIG C 500 13.463 51.757 44.801 1.00 75.18 C 31 | HETATM 27 C17 LIG C 500 12.923 50.697 44.124 1.00 76.58 C 32 | HETATM 28 F23 LIG C 500 12.982 49.461 44.667 1.00 91.30 F 33 | HETATM 29 C15 LIG C 500 12.319 50.872 42.902 1.00 70.34 C 34 | HETATM 30 F21 LIG C 500 11.788 49.804 42.272 1.00 76.91 F 35 | HETATM 31 C14 LIG C 500 12.225 52.111 42.327 1.00 73.31 C 36 | CONECT 1 2 37 | CONECT 2 1 3 38 | CONECT 3 4 2 39 | CONECT 4 6 3 5 40 | CONECT 5 4 41 | CONECT 6 14 4 7 42 | CONECT 7 6 8 43 | CONECT 8 9 7 22 44 | CONECT 9 8 10 45 | CONECT 10 9 11 12 13 46 | CONECT 11 10 47 | CONECT 12 10 48 | CONECT 13 14 10 21 49 | CONECT 14 13 6 15 50 | CONECT 15 14 16 51 | CONECT 16 17 15 21 52 | CONECT 17 16 18 53 | CONECT 18 17 19 54 | CONECT 19 20 18 55 | CONECT 20 19 21 56 | CONECT 21 16 20 13 57 | CONECT 22 24 23 8 58 | CONECT 23 22 59 | CONECT 24 31 25 22 60 | CONECT 25 24 26 61 | CONECT 26 27 25 62 | CONECT 27 29 26 28 63 | CONECT 28 27 64 | CONECT 29 31 27 30 65 | CONECT 30 29 66 | CONECT 31 24 29 67 | END 68 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_6-AA_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O13 LIG A 500 12.448 21.298 5.536 0.50 27.26 O 6 | HETATM 2 C5 LIG A 500 13.055 21.959 4.706 0.50 28.95 C 7 | HETATM 3 N10 LIG A 500 13.151 21.617 3.455 0.50 30.91 N 8 | HETATM 4 C18 LIG A 500 12.486 20.458 2.882 0.50 29.99 C 9 | HETATM 5 C27 LIG A 500 11.295 20.929 2.072 0.50 29.40 C 10 | HETATM 6 C33 LIG A 500 10.602 19.756 1.361 0.50 30.01 C 11 | HETATM 7 C34 LIG A 500 11.577 18.974 0.501 0.50 28.13 C 12 | HETATM 8 C32 LIG A 500 12.721 18.476 1.333 0.50 28.52 C 13 | HETATM 9 C26 LIG A 500 13.443 19.650 2.018 0.50 29.30 C 14 | HETATM 10 C6 LIG A 500 13.774 23.279 5.074 0.50 30.68 C 15 | HETATM 11 C14 LIG A 500 13.508 23.676 6.544 0.50 32.76 C 16 | HETATM 12 C23 LIG A 500 14.295 22.786 7.499 0.50 34.65 C 17 | HETATM 13 C30 LIG A 500 14.128 23.209 8.958 0.50 33.77 C 18 | HETATM 14 C35 LIG A 500 14.456 24.683 9.158 0.50 34.21 C 19 | HETATM 15 C31 LIG A 500 13.651 25.533 8.249 0.50 34.92 C 20 | HETATM 16 C22 LIG A 500 13.886 25.142 6.803 0.50 34.48 C 21 | HETATM 17 N2 LIG A 500 13.370 24.325 4.128 0.50 29.05 N 22 | HETATM 18 C7 LIG A 500 12.088 24.751 3.814 0.50 27.82 C 23 | HETATM 19 C19 LIG A 500 10.842 24.392 4.277 0.50 29.22 C 24 | HETATM 20 C28 LIG A 500 9.754 25.055 3.741 0.50 27.68 C 25 | HETATM 21 C29 LIG A 500 9.917 26.018 2.775 0.50 25.79 C 26 | HETATM 22 C21 LIG A 500 11.161 26.340 2.302 0.50 26.03 C 27 | HETATM 23 C8 LIG A 500 12.263 25.706 2.838 0.50 26.31 C 28 | HETATM 24 N3 LIG A 500 13.609 25.887 2.563 0.50 27.60 N 29 | HETATM 25 C1 LIG A 500 14.225 25.045 3.338 0.50 29.98 C 30 | HETATM 26 C4 LIG A 500 15.659 24.829 3.271 0.50 30.58 C 31 | HETATM 27 C11 LIG A 500 16.544 25.507 4.083 0.50 31.33 C 32 | HETATM 28 C16 LIG A 500 17.903 25.298 3.978 0.50 29.94 C 33 | HETATM 29 C15 LIG A 500 18.388 24.376 3.065 0.50 32.09 C 34 | HETATM 30 O20 LIG A 500 19.741 24.149 2.991 0.50 30.10 O 35 | HETATM 31 C25 LIG A 500 20.181 23.025 2.201 0.50 29.70 C 36 | HETATM 32 C12 LIG A 500 17.521 23.672 2.240 0.50 31.67 C 37 | HETATM 33 C9 LIG A 500 16.163 23.913 2.339 0.50 31.45 C 38 | HETATM 34 O17 LIG A 500 15.209 23.251 1.572 0.50 31.53 O 39 | HETATM 35 C24 LIG A 500 15.656 22.435 0.508 0.50 30.99 C 40 | CONECT 1 2 41 | CONECT 2 1 3 10 42 | CONECT 3 4 2 43 | CONECT 4 9 3 5 44 | CONECT 5 4 6 45 | CONECT 6 5 7 46 | CONECT 7 8 6 47 | CONECT 8 9 7 48 | CONECT 9 4 8 49 | CONECT 10 11 2 17 50 | CONECT 11 16 10 12 51 | CONECT 12 11 13 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 16 14 55 | CONECT 16 11 15 56 | CONECT 17 25 10 18 57 | CONECT 18 19 17 23 58 | CONECT 19 18 20 59 | CONECT 20 19 21 60 | CONECT 21 22 20 61 | CONECT 22 21 23 62 | CONECT 23 22 18 24 63 | CONECT 24 25 23 64 | CONECT 25 17 24 26 65 | CONECT 26 25 27 33 66 | CONECT 27 28 26 67 | CONECT 28 27 29 68 | CONECT 29 32 30 28 69 | CONECT 30 29 31 70 | CONECT 31 30 71 | CONECT 32 29 33 72 | CONECT 33 32 26 34 73 | CONECT 34 35 33 74 | CONECT 35 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_6-AB_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O13 LIG A 500 11.655 21.657 5.270 0.50 39.33 O 6 | HETATM 2 C5 LIG A 500 12.529 22.082 4.524 0.50 35.97 C 7 | HETATM 3 N10 LIG A 500 12.778 21.588 3.328 0.50 38.04 N 8 | HETATM 4 C18 LIG A 500 12.103 20.444 2.751 0.50 36.09 C 9 | HETATM 5 C27 LIG A 500 10.939 20.901 1.900 0.50 36.00 C 10 | HETATM 6 C33 LIG A 500 10.266 19.713 1.212 0.50 35.68 C 11 | HETATM 7 C34 LIG A 500 11.258 18.919 0.385 0.50 33.20 C 12 | HETATM 8 C32 LIG A 500 12.407 18.452 1.236 0.50 33.69 C 13 | HETATM 9 C26 LIG A 500 13.091 19.633 1.923 0.50 34.49 C 14 | HETATM 10 C6 LIG A 500 13.358 23.318 4.879 0.50 36.89 C 15 | HETATM 11 C14 LIG A 500 13.217 23.692 6.372 0.50 37.19 C 16 | HETATM 12 C23 LIG A 500 14.072 22.764 7.242 0.50 37.70 C 17 | HETATM 13 C30 LIG A 500 14.116 23.198 8.707 0.50 36.62 C 18 | HETATM 14 C35 LIG A 500 14.553 24.638 8.836 0.50 36.93 C 19 | HETATM 15 C31 LIG A 500 13.638 25.518 8.088 0.50 38.49 C 20 | HETATM 16 C22 LIG A 500 13.627 25.154 6.610 0.50 39.33 C 21 | HETATM 17 N2 LIG A 500 13.006 24.383 3.975 0.50 32.82 N 22 | HETATM 18 C7 LIG A 500 11.762 24.961 3.776 0.50 33.53 C 23 | HETATM 19 C19 LIG A 500 10.553 24.790 4.392 0.50 33.89 C 24 | HETATM 20 C28 LIG A 500 9.502 25.576 3.964 0.50 32.10 C 25 | HETATM 21 C29 LIG A 500 9.669 26.482 2.945 0.50 31.29 C 26 | HETATM 22 C21 LIG A 500 10.887 26.635 2.326 0.50 31.79 C 27 | HETATM 23 C8 LIG A 500 11.947 25.852 2.746 0.50 31.38 C 28 | HETATM 24 C1 LIG A 500 13.855 24.948 3.073 0.50 35.00 C 29 | HETATM 25 C4 LIG A 500 15.239 24.505 2.877 0.50 35.08 C 30 | HETATM 26 C11 LIG A 500 15.470 23.428 2.026 0.50 37.30 C 31 | HETATM 27 C16 LIG A 500 16.738 22.936 1.823 0.50 36.11 C 32 | HETATM 28 C15 LIG A 500 17.806 23.532 2.466 0.50 38.79 C 33 | HETATM 29 O20 LIG A 500 18.967 22.883 2.113 0.50 42.19 O 34 | HETATM 30 C25 LIG A 500 20.187 23.581 2.233 0.50 42.16 C 35 | HETATM 31 C12 LIG A 500 17.605 24.603 3.336 0.50 39.42 C 36 | HETATM 32 C9 LIG A 500 16.321 25.083 3.531 0.50 39.43 C 37 | HETATM 33 O17 LIG A 500 16.028 26.090 4.377 0.50 40.58 O 38 | HETATM 34 C24 LIG A 500 16.798 26.154 5.577 0.50 44.01 C 39 | CONECT 1 2 40 | CONECT 2 1 3 10 41 | CONECT 3 4 2 42 | CONECT 4 5 3 9 43 | CONECT 5 4 6 44 | CONECT 6 5 7 45 | CONECT 7 8 6 46 | CONECT 8 9 7 47 | CONECT 9 4 8 48 | CONECT 10 11 2 17 49 | CONECT 11 10 12 16 50 | CONECT 12 11 13 51 | CONECT 13 12 14 52 | CONECT 14 13 15 53 | CONECT 15 16 14 54 | CONECT 16 11 15 55 | CONECT 17 24 10 18 56 | CONECT 18 19 23 17 57 | CONECT 19 20 18 58 | CONECT 20 19 21 59 | CONECT 21 22 20 60 | CONECT 22 23 21 61 | CONECT 23 22 18 62 | CONECT 24 17 25 63 | CONECT 25 24 26 32 64 | CONECT 26 27 25 65 | CONECT 27 26 28 66 | CONECT 28 31 27 29 67 | CONECT 29 28 30 68 | CONECT 30 29 69 | CONECT 31 32 28 70 | CONECT 32 31 25 33 71 | CONECT 33 34 32 72 | CONECT 34 33 73 | END 74 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_6-CA_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O13 LIG C 500 14.961 51.984 45.177 0.50 40.84 O 6 | HETATM 2 C5 LIG C 500 14.667 52.671 44.203 0.50 41.60 C 7 | HETATM 3 N10 LIG C 500 15.527 52.996 43.227 0.50 45.64 N 8 | HETATM 4 C18 LIG C 500 16.922 52.561 43.207 0.50 47.29 C 9 | HETATM 5 C27 LIG C 500 17.062 51.295 42.382 0.50 49.39 C 10 | HETATM 6 C33 LIG C 500 18.516 50.917 42.165 0.50 49.58 C 11 | HETATM 7 C34 LIG C 500 19.297 52.057 41.586 0.50 49.72 C 12 | HETATM 8 C32 LIG C 500 19.227 53.238 42.474 0.50 49.58 C 13 | HETATM 9 C26 LIG C 500 17.792 53.684 42.655 0.50 48.80 C 14 | HETATM 10 C6 LIG C 500 13.279 53.255 44.064 0.50 41.97 C 15 | HETATM 11 C14 LIG C 500 12.478 53.067 45.354 0.50 43.92 C 16 | HETATM 12 C23 LIG C 500 13.007 53.999 46.451 0.50 48.08 C 17 | HETATM 13 C30 LIG C 500 12.197 53.895 47.738 0.50 49.02 C 18 | HETATM 14 C35 LIG C 500 10.733 54.165 47.480 0.50 45.36 C 19 | HETATM 15 C31 LIG C 500 10.195 53.240 46.407 0.50 47.24 C 20 | HETATM 16 C22 LIG C 500 11.012 53.353 45.118 0.50 46.39 C 21 | HETATM 17 N2 LIG C 500 12.634 52.717 42.913 0.50 38.71 N 22 | HETATM 18 C7 LIG C 500 12.325 51.383 42.633 0.50 37.92 C 23 | HETATM 19 C19 LIG C 500 12.476 50.215 43.359 0.50 39.17 C 24 | HETATM 20 C28 LIG C 500 12.039 49.032 42.777 0.50 38.70 C 25 | HETATM 21 C29 LIG C 500 11.457 49.035 41.522 0.50 38.01 C 26 | HETATM 22 C21 LIG C 500 11.321 50.220 40.800 0.50 38.61 C 27 | HETATM 23 C8 LIG C 500 11.766 51.407 41.373 0.50 34.57 C 28 | HETATM 24 N3 LIG C 500 11.712 52.717 40.890 0.50 40.11 N 29 | HETATM 25 C1 LIG C 500 12.255 53.456 41.833 0.50 37.36 C 30 | HETATM 26 C4 LIG C 500 12.498 54.916 41.749 0.50 40.39 C 31 | HETATM 27 C11 LIG C 500 13.762 55.387 41.409 0.50 39.11 C 32 | HETATM 28 C16 LIG C 500 14.038 56.741 41.376 0.50 39.72 C 33 | HETATM 29 C15 LIG C 500 13.051 57.652 41.718 0.50 43.88 C 34 | HETATM 30 O20 LIG C 500 13.346 59.009 41.714 0.50 40.49 O 35 | HETATM 31 C25 LIG C 500 12.447 59.881 41.061 0.50 45.52 C 36 | HETATM 32 C12 LIG C 500 11.797 57.205 42.104 0.50 43.60 C 37 | HETATM 33 C9 LIG C 500 11.536 55.842 42.138 0.50 43.42 C 38 | HETATM 34 O17 LIG C 500 10.325 55.326 42.490 0.50 44.90 O 39 | HETATM 35 C24 LIG C 500 9.454 56.177 43.231 0.50 46.96 C 40 | CONECT 1 2 41 | CONECT 2 1 3 10 42 | CONECT 3 4 2 43 | CONECT 4 5 3 9 44 | CONECT 5 4 6 45 | CONECT 6 5 7 46 | CONECT 7 8 6 47 | CONECT 8 9 7 48 | CONECT 9 4 8 49 | CONECT 10 11 2 17 50 | CONECT 11 16 10 12 51 | CONECT 12 11 13 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 16 14 55 | CONECT 16 11 15 56 | CONECT 17 25 10 18 57 | CONECT 18 19 23 17 58 | CONECT 19 20 18 59 | CONECT 20 19 21 60 | CONECT 21 22 20 61 | CONECT 22 21 23 62 | CONECT 23 22 18 24 63 | CONECT 24 25 23 64 | CONECT 25 26 24 17 65 | CONECT 26 25 27 33 66 | CONECT 27 26 28 67 | CONECT 28 27 29 68 | CONECT 29 32 28 30 69 | CONECT 30 29 31 70 | CONECT 31 30 71 | CONECT 32 29 33 72 | CONECT 33 32 26 34 73 | CONECT 34 35 33 74 | CONECT 35 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_6-CB_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 O13 LIG C 500 15.213 52.996 45.478 0.50 29.96 O 6 | HETATM 2 C5 LIG C 500 14.775 53.328 44.383 0.50 29.32 C 7 | HETATM 3 N10 LIG C 500 15.511 53.324 43.275 0.50 31.87 N 8 | HETATM 4 C18 LIG C 500 16.906 52.867 43.278 0.50 32.51 C 9 | HETATM 5 C27 LIG C 500 17.025 51.615 42.429 0.50 33.07 C 10 | HETATM 6 C33 LIG C 500 18.462 51.218 42.184 0.50 32.82 C 11 | HETATM 7 C34 LIG C 500 19.229 52.342 41.586 0.50 32.70 C 12 | HETATM 8 C32 LIG C 500 19.250 53.494 42.513 0.50 32.03 C 13 | HETATM 9 C26 LIG C 500 17.827 53.992 42.793 0.50 31.68 C 14 | HETATM 10 C6 LIG C 500 13.329 53.809 44.236 0.50 29.24 C 15 | HETATM 11 C14 LIG C 500 12.519 53.559 45.524 0.50 29.60 C 16 | HETATM 12 C23 LIG C 500 12.969 54.482 46.647 0.50 32.65 C 17 | HETATM 13 C30 LIG C 500 12.232 54.171 47.947 0.50 33.17 C 18 | HETATM 14 C35 LIG C 500 10.734 54.300 47.759 0.50 30.40 C 19 | HETATM 15 C31 LIG C 500 10.251 53.452 46.580 0.50 31.57 C 20 | HETATM 16 C22 LIG C 500 11.061 53.762 45.299 0.50 30.69 C 21 | HETATM 17 N2 LIG C 500 12.703 53.184 43.103 0.50 27.16 N 22 | HETATM 18 C7 LIG C 500 12.597 51.827 42.800 0.50 27.22 C 23 | HETATM 19 C19 LIG C 500 13.073 50.691 43.415 0.50 28.51 C 24 | HETATM 20 C28 LIG C 500 12.787 49.470 42.818 0.50 28.48 C 25 | HETATM 21 C29 LIG C 500 12.089 49.417 41.627 0.50 27.22 C 26 | HETATM 22 C21 LIG C 500 11.652 50.578 41.004 0.50 25.92 C 27 | HETATM 23 C8 LIG C 500 11.906 51.792 41.608 0.50 24.44 C 28 | HETATM 24 N3 LIG C 500 11.554 53.084 41.220 0.50 27.37 N 29 | HETATM 25 C1 LIG C 500 12.038 53.861 42.142 0.50 26.90 C 30 | HETATM 26 C4 LIG C 500 11.973 55.327 42.115 0.50 30.33 C 31 | HETATM 27 C11 LIG C 500 10.920 56.031 42.657 0.50 33.46 C 32 | HETATM 28 C16 LIG C 500 10.896 57.416 42.620 0.50 33.02 C 33 | HETATM 29 C15 LIG C 500 11.952 58.112 42.058 0.50 30.60 C 34 | HETATM 30 O20 LIG C 500 11.806 59.472 42.082 0.50 30.81 O 35 | HETATM 31 C25 LIG C 500 12.983 60.275 42.081 0.50 32.37 C 36 | HETATM 32 C12 LIG C 500 13.019 57.422 41.505 0.50 33.17 C 37 | HETATM 33 C9 LIG C 500 13.027 56.040 41.561 0.50 30.33 C 38 | HETATM 34 O17 LIG C 500 14.029 55.277 41.075 0.50 32.43 O 39 | HETATM 35 C24 LIG C 500 15.065 55.934 40.363 0.50 38.68 C 40 | CONECT 1 2 41 | CONECT 2 1 3 10 42 | CONECT 3 4 2 43 | CONECT 4 5 3 9 44 | CONECT 5 4 6 45 | CONECT 6 5 7 46 | CONECT 7 8 6 47 | CONECT 8 9 7 48 | CONECT 9 4 8 49 | CONECT 10 11 2 17 50 | CONECT 11 16 10 12 51 | CONECT 12 11 13 52 | CONECT 13 12 14 53 | CONECT 14 13 15 54 | CONECT 15 16 14 55 | CONECT 16 11 15 56 | CONECT 17 25 10 18 57 | CONECT 18 19 23 17 58 | CONECT 19 20 18 59 | CONECT 20 19 21 60 | CONECT 21 22 20 61 | CONECT 22 21 23 62 | CONECT 23 22 18 24 63 | CONECT 24 25 23 64 | CONECT 25 24 26 17 65 | CONECT 26 25 27 33 66 | CONECT 27 28 26 67 | CONECT 28 27 29 68 | CONECT 29 32 28 30 69 | CONECT 30 29 31 70 | CONECT 31 30 71 | CONECT 32 33 29 72 | CONECT 33 32 26 34 73 | CONECT 34 35 33 74 | CONECT 35 34 75 | END 76 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_8-A_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 1 13.630 16.538 -3.001 1.00 37.26 C 6 | HETATM 2 N2 LIG L 1 12.798 17.237 -3.839 1.00 40.34 N 7 | HETATM 3 C5 LIG L 1 13.254 18.358 -4.731 1.00 41.11 C 8 | HETATM 4 C4 LIG L 1 12.486 19.653 -4.421 1.00 37.25 C 9 | HETATM 5 O10 LIG L 1 12.068 20.355 -5.288 1.00 40.78 O 10 | HETATM 6 N8 LIG L 1 12.406 19.960 -3.125 1.00 32.49 N 11 | HETATM 7 C14 LIG L 1 11.767 21.162 -2.617 1.00 31.06 C 12 | HETATM 8 C24 LIG L 1 12.716 21.859 -1.662 1.00 32.63 C 13 | HETATM 9 C31 LIG L 1 12.055 23.055 -1.004 1.00 33.40 C 14 | HETATM 10 C32 LIG L 1 10.770 22.656 -0.344 1.00 35.70 C 15 | HETATM 11 C30 LIG L 1 9.849 22.014 -1.340 1.00 32.92 C 16 | HETATM 12 C25 LIG L 1 10.483 20.816 -1.916 1.00 32.31 C 17 | HETATM 13 C11 LIG L 1 13.547 17.945 -6.191 1.00 44.66 C 18 | HETATM 14 C22 LIG L 1 12.822 16.778 -6.646 1.00 46.84 C 19 | HETATM 15 C29 LIG L 1 13.536 16.165 -7.863 1.00 46.43 C 20 | HETATM 16 C33 LIG L 1 13.720 17.174 -9.017 1.00 48.38 C 21 | HETATM 17 C28 LIG L 1 14.125 18.636 -8.524 1.00 50.97 C 22 | HETATM 18 C23 LIG L 1 13.397 19.042 -7.213 1.00 46.49 C 23 | HETATM 19 C6 LIG L 1 11.504 16.749 -3.609 1.00 35.59 C 24 | HETATM 20 C7 LIG L 1 11.666 15.763 -2.656 1.00 34.79 C 25 | HETATM 21 N3 LIG L 1 12.997 15.673 -2.256 1.00 34.09 N 26 | HETATM 22 C19 LIG L 1 10.562 15.042 -2.211 1.00 34.63 C 27 | HETATM 23 C27 LIG L 1 9.308 15.334 -2.719 1.00 32.33 C 28 | HETATM 24 C26 LIG L 1 9.158 16.308 -3.690 1.00 35.68 C 29 | HETATM 25 C18 LIG L 1 10.272 17.046 -4.150 1.00 36.81 C 30 | HETATM 26 C9 LIG L 1 15.052 16.829 -2.855 1.00 38.18 C 31 | HETATM 27 C12 LIG L 1 15.383 17.676 -1.811 1.00 38.97 C 32 | HETATM 28 C15 LIG L 1 16.676 18.062 -1.595 1.00 39.52 C 33 | HETATM 29 C17 LIG L 1 17.692 17.616 -2.405 1.00 45.09 C 34 | HETATM 30 C16 LIG L 1 17.366 16.772 -3.464 1.00 40.34 C 35 | HETATM 31 C13 LIG L 1 16.054 16.396 -3.699 1.00 37.79 C 36 | HETATM 32 C21 LIG L 1 19.113 18.061 -2.140 1.00 50.05 C 37 | HETATM 33 O20 LIG L 1 20.051 17.425 -2.993 1.00 50.83 O 38 | CONECT 1 2 21 26 39 | CONECT 2 1 3 19 40 | CONECT 3 13 4 2 41 | CONECT 4 3 5 6 42 | CONECT 5 4 43 | CONECT 6 7 4 44 | CONECT 7 6 12 8 45 | CONECT 8 7 9 46 | CONECT 9 8 10 47 | CONECT 10 11 9 48 | CONECT 11 12 10 49 | CONECT 12 7 11 50 | CONECT 13 3 14 18 51 | CONECT 14 13 15 52 | CONECT 15 14 16 53 | CONECT 16 17 15 54 | CONECT 17 18 16 55 | CONECT 18 13 17 56 | CONECT 19 25 2 20 57 | CONECT 20 22 19 21 58 | CONECT 21 1 20 59 | CONECT 22 23 20 60 | CONECT 23 22 24 61 | CONECT 24 25 23 62 | CONECT 25 24 19 63 | CONECT 26 1 27 31 64 | CONECT 27 26 28 65 | CONECT 28 27 29 66 | CONECT 29 28 30 32 67 | CONECT 30 31 29 68 | CONECT 31 30 26 69 | CONECT 32 29 33 70 | CONECT 33 32 71 | END 72 | -------------------------------------------------------------------------------- /pose_prediction_rmsd_calculation/template_at_crystal_position/FXR_8-C_ligand1.pdb: -------------------------------------------------------------------------------- 1 | REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 2 | REMARK 888 3 | REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) 4 | TITLE xxxx 5 | HETATM 1 C1 LIG L 2 12.118 11.411 41.751 1.00 47.15 C 6 | HETATM 2 N2 LIG L 2 12.614 10.666 42.786 1.00 46.63 N 7 | HETATM 3 C5 LIG L 2 13.245 11.254 44.000 1.00 50.58 C 8 | HETATM 4 C4 LIG L 2 14.707 10.774 44.184 1.00 56.95 C 9 | HETATM 5 O10 LIG L 2 15.124 10.386 45.285 1.00 58.62 O 10 | HETATM 6 N8 LIG L 2 15.497 10.903 43.120 1.00 54.74 N 11 | HETATM 7 C14 LIG L 2 16.900 10.534 43.148 1.00 52.19 C 12 | HETATM 8 C24 LIG L 2 17.731 11.769 42.827 1.00 50.39 C 13 | HETATM 9 C31 LIG L 2 19.184 11.413 42.555 1.00 51.40 C 14 | HETATM 10 C32 LIG L 2 19.295 10.345 41.504 1.00 48.33 C 15 | HETATM 11 C30 LIG L 2 18.623 9.128 41.933 1.00 48.17 C 16 | HETATM 12 C25 LIG L 2 17.149 9.386 42.156 1.00 54.06 C 17 | HETATM 13 C11 LIG L 2 12.432 11.060 45.263 1.00 54.57 C 18 | HETATM 14 C22 LIG L 2 12.571 12.284 46.196 1.00 57.28 C 19 | HETATM 15 C29 LIG L 2 11.836 12.062 47.524 1.00 57.90 C 20 | HETATM 16 C33 LIG L 2 10.366 11.681 47.307 1.00 55.31 C 21 | HETATM 17 C28 LIG L 2 10.214 10.514 46.271 1.00 53.13 C 22 | HETATM 18 C23 LIG L 2 10.951 10.831 44.985 1.00 53.30 C 23 | HETATM 19 C6 LIG L 2 12.375 9.310 42.455 1.00 44.41 C 24 | HETATM 20 C7 LIG L 2 11.754 9.357 41.207 1.00 42.03 C 25 | HETATM 21 N3 LIG L 2 11.608 10.679 40.776 1.00 44.62 N 26 | HETATM 22 C19 LIG L 2 11.371 8.187 40.588 1.00 36.59 C 27 | HETATM 23 C27 LIG L 2 11.588 6.979 41.231 1.00 38.34 C 28 | HETATM 24 C26 LIG L 2 12.215 6.930 42.468 1.00 40.52 C 29 | HETATM 25 C18 LIG L 2 12.619 8.108 43.107 1.00 44.63 C 30 | HETATM 26 C9 LIG L 2 12.253 12.854 41.690 1.00 52.98 C 31 | HETATM 27 C12 LIG L 2 11.538 13.684 42.528 1.00 55.08 C 32 | HETATM 28 C15 LIG L 2 11.735 15.054 42.499 1.00 54.93 C 33 | HETATM 29 C17 LIG L 2 12.649 15.624 41.642 1.00 54.70 C 34 | HETATM 30 C16 LIG L 2 13.403 14.787 40.837 1.00 62.30 C 35 | HETATM 31 C13 LIG L 2 13.222 13.417 40.868 1.00 59.14 C 36 | HETATM 32 C21 LIG L 2 12.892 17.098 41.629 1.00 58.78 C 37 | HETATM 33 O20 LIG L 2 14.310 17.372 41.711 1.00 53.68 O 38 | CONECT 1 21 2 26 39 | CONECT 2 1 3 19 40 | CONECT 3 13 4 2 41 | CONECT 4 3 6 5 42 | CONECT 5 4 43 | CONECT 6 7 4 44 | CONECT 7 6 8 12 45 | CONECT 8 7 9 46 | CONECT 9 8 10 47 | CONECT 10 11 9 48 | CONECT 11 12 10 49 | CONECT 12 7 11 50 | CONECT 13 3 14 18 51 | CONECT 14 13 15 52 | CONECT 15 14 16 53 | CONECT 16 17 15 54 | CONECT 17 18 16 55 | CONECT 18 13 17 56 | CONECT 19 25 20 2 57 | CONECT 20 22 19 21 58 | CONECT 21 1 20 59 | CONECT 22 20 23 60 | CONECT 23 22 24 61 | CONECT 24 25 23 62 | CONECT 25 19 24 63 | CONECT 26 1 27 31 64 | CONECT 27 28 26 65 | CONECT 28 27 29 66 | CONECT 29 28 30 32 67 | CONECT 30 31 29 68 | CONECT 31 30 26 69 | CONECT 32 29 33 70 | CONECT 33 32 71 | END 72 | -------------------------------------------------------------------------------- /ranking_calculations/example_free_energy_submission_folder/FreeEnergies.csv: -------------------------------------------------------------------------------- 1 | # The following lines list the ligands and your predicted,, 2 | # binding free energies for them, in kcal/mol. , 3 | # If you computed relative binding free energies, please reference, 4 | # your result to the first ligand in the list below. 5 | #,, 6 | #LigandID, Binding Free Energy (kcal/mol), Uncertainty (SEM in kcal/mol) 7 | FXR_10,0,0.0 8 | FXR_12,-2.7,1 9 | FXR_38,0,1 10 | FXR_41,-2.7,1 11 | FXR_73,1.4,0.6 12 | FXR_74,-2.7,1 13 | FXR_75,1.4,1 14 | FXR_76,-1.3,1 15 | FXR_77,-2.7,1 16 | FXR_78,1.4,1 17 | FXR_79,0,1 18 | FXR_81,-2.7,1 19 | FXR_82,-2.7,1 20 | FXR_83,1.4,1 21 | FXR_84,-1.3,0.6 22 | FXR_85,-2.7,1 23 | FXR_88,-2.7,1 24 | FXR_89,-4.1,1 25 | -------------------------------------------------------------------------------- /ranking_calculations/example_scoring_submission_folder/LigandScores.csv: -------------------------------------------------------------------------------- 1 | #,, 2 | Type: score,, 3 | #,, 4 | #LigandId, Rank, Score 5 | FXR_77,1,-96.46 6 | FXR_33,2,-96.26 7 | FXR_29,3,-94.91 8 | FXR_100,4,-93.97 9 | FXR_11,5,-92.94 10 | FXR_83,6,-92.82 11 | FXR_28,7,-92.76 12 | FXR_34,8,-92.0 13 | FXR_44,9,-91.47 14 | FXR_98,10,-89.49 15 | FXR_82,11,-89.3 16 | FXR_87,12,-88.65 17 | FXR_46,13,-87.98 18 | FXR_73,14,-87.89 19 | FXR_75,15,-87.24 20 | FXR_43,16,-86.63 21 | FXR_95,17,-86.49 22 | FXR_47,18,-85.78 23 | FXR_53,19,-85.77 24 | FXR_61,20,-85.7 25 | FXR_25,21,-85.53 26 | FXR_91,22,-85.48 27 | FXR_15,23,-85.46 28 | FXR_72,24,-85.38 29 | FXR_79,25,-85.16 30 | FXR_84,26,-84.07 31 | FXR_89,27,-83.81 32 | FXR_80,28,-83.78 33 | FXR_59,29,-83.63 34 | FXR_90,30,-82.84 35 | FXR_12,31,-82.74 36 | FXR_21,32,-82.56 37 | FXR_38,33,-82.49 38 | FXR_45,34,-82.03 39 | FXR_1,35,-81.98 40 | FXR_9,36,-81.93 41 | FXR_10,37,-81.93 42 | FXR_48,38,-81.67 43 | FXR_41,39,-80.98 44 | FXR_36,40,-80.39 45 | FXR_74,41,-80.34 46 | FXR_50,42,-80.09 47 | FXR_64,43,-80.09 48 | FXR_85,44,-80.02 49 | FXR_60,45,-79.64 50 | FXR_52,46,-78.85 51 | FXR_63,47,-78.55 52 | FXR_49,48,-78.45 53 | FXR_55,49,-77.98 54 | FXR_97,50,-77.98 55 | FXR_16,51,-77.83 56 | FXR_96,52,-77.35 57 | FXR_101,53,-76.85 58 | FXR_58,54,-76.33 59 | FXR_65,55,-76.13 60 | FXR_86,56,-76.07 61 | FXR_31,57,-75.51 62 | FXR_22,58,-75.46 63 | FXR_76,59,-75.32 64 | FXR_3,60,-75.0 65 | FXR_81,61,-74.76 66 | FXR_54,62,-74.65 67 | FXR_32,63,-74.31 68 | FXR_17,64,-74.24 69 | FXR_78,65,-73.54 70 | FXR_24,66,-73.53 71 | FXR_39,67,-73.43 72 | FXR_99,68,-73.31 73 | FXR_70,69,-73.27 74 | FXR_2,70,-73.07 75 | FXR_88,71,-73.02 76 | FXR_94,72,-72.4 77 | FXR_62,73,-72.32 78 | FXR_92,74,-71.83 79 | FXR_93,75,-71.5 80 | FXR_102,76,-71.44 81 | FXR_57,77,-71.39 82 | FXR_26,78,-70.57 83 | FXR_30,79,-70.36 84 | FXR_7,80,-69.5 85 | FXR_42,81,-68.84 86 | FXR_14,82,-68.76 87 | FXR_67,83,-68.58 88 | FXR_20,84,-68.53 89 | FXR_5,85,-68.44 90 | FXR_27,86,-68.41 91 | FXR_51,87,-68.23 92 | FXR_71,88,-67.99 93 | FXR_8,89,-67.96 94 | FXR_40,90,-67.92 95 | FXR_35,91,-67.63 96 | FXR_13,92,-67.58 97 | FXR_18,93,-64.61 98 | FXR_23,94,-64.58 99 | FXR_56,95,-62.86 100 | FXR_69,96,-62.09 101 | FXR_19,97,-62.06 102 | FXR_37,98,-61.04 103 | FXR_6,99,-59.55 104 | FXR_66,100,-53.18 105 | FXR_4,101,-50.91 106 | FXR_68,102,-48.04 107 | -------------------------------------------------------------------------------- /ranking_calculations/experimental_data/experimental_affinity.csv: -------------------------------------------------------------------------------- 1 | FXR_1 , 56.126667 2 | FXR_2 , 4.640554 3 | FXR_3 , 263.0 4 | FXR_4 , 7.185 5 | FXR_5 , 1.4224 6 | FXR_6 , 0.0298 7 | FXR_7 , 0.119611 8 | FXR_8 , 2.618274 9 | FXR_9 , 3.125 10 | FXR_10 , 5.639764 11 | FXR_11 , 0.119884 12 | FXR_12 , 0.058 13 | FXR_13 , 0.0121925 14 | FXR_14 , 0.00955 15 | FXR_15 , 27.075 16 | FXR_16 , 28.995 17 | FXR_17 , 0.785 18 | FXR_18 , 6.275 19 | FXR_19 , 0.091 20 | FXR_20 , 0.00675 21 | FXR_21 , 0.76 22 | FXR_22 , 0.002225 23 | FXR_23 , 0.57 24 | FXR_24 , 0.0205 25 | FXR_25 , 0.031 26 | FXR_26 , 1.865 27 | FXR_27 , 0.008667 28 | FXR_28 , 0.021 29 | FXR_29 , 0.039 30 | FXR_30 , 0.0725 31 | FXR_31 , 0.004175 32 | FXR_32 , 0.0675 33 | FXR_33 , 0.045 34 | FXR_34 , 0.007867 35 | FXR_35 , 0.0875 36 | FXR_36 , 0.0243335 37 | FXR_37 , 25.0 38 | FXR_38 , 100.0 39 | FXR_39 , 0.113963 40 | FXR_40 , 9.12 41 | FXR_41 , 100.0 42 | FXR_42 , 0.045014 43 | FXR_43 , 100.0 44 | FXR_44 , 25.0 45 | FXR_45 , 28.85 46 | FXR_46 , 62.37 47 | FXR_47 , 20.955 48 | FXR_48 , 100.0 49 | FXR_49 , 100.0 50 | FXR_50 , 10.25 51 | FXR_51 , 0.25 52 | FXR_52 , 0.34 53 | FXR_53 , 0.315 54 | FXR_54 , 1.625 55 | FXR_55 , 0.000335 56 | FXR_56 , 20.23 57 | FXR_57 , 0.0091 58 | FXR_58 , 0.035716 59 | FXR_59 , 0.59 60 | FXR_60 , 0.027 61 | FXR_61 , 0.0225 62 | FXR_62 , 0.335 63 | FXR_63 , 55.955 64 | FXR_64 , 0.315 65 | FXR_65 , 0.094 66 | FXR_66 , 20.81 67 | FXR_67 , 33.11 68 | FXR_68 , 109.04 69 | FXR_69 , 3.845 70 | FXR_70 , 0.915 71 | FXR_71 , 0.061 72 | FXR_72 , 0.0235 73 | FXR_73 , 11.22 74 | FXR_74 , 0.655 75 | FXR_75 , 100.0 76 | FXR_76 , 41.825 77 | FXR_77 , 0.25 78 | FXR_78 , 0.02825 79 | FXR_79 , 4.15 80 | FXR_80 , 0.24 81 | FXR_81 , 2.685 82 | FXR_82 , 0.18 83 | FXR_83 , 0.33 84 | FXR_84 , 4.54 85 | FXR_85 , 0.29713 86 | FXR_86 , 18.8 87 | FXR_87 , 0.8525 88 | FXR_88 , 0.54 89 | FXR_89 , 0.735 90 | FXR_90 , 100.0 91 | FXR_91 , 29.625 92 | FXR_92 , 0.505 93 | FXR_93 , 46.66 94 | FXR_94 , 18.64 95 | FXR_95 , 32.17 96 | FXR_96 , 58.855 97 | FXR_97 , 20.12 98 | FXR_98 , 13.135 99 | FXR_99 , 100.0 100 | FXR_100 , 19.14 101 | FXR_101 , 27.635 102 | FXR_102 , 29.23 103 | -------------------------------------------------------------------------------- /ranking_calculations/experimental_data/experimental_uncertainty.csv: -------------------------------------------------------------------------------- 1 | FXR_1 , 1.5 2 | FXR_2 , 3.0 3 | FXR_3 , 1.5 4 | FXR_4 , 1.5 5 | FXR_5 , 10 6 | FXR_6 , 1.5 7 | FXR_7 , 1.5 8 | FXR_8 , 1.5 9 | FXR_9 , 1.5 10 | FXR_10 ,1.5 11 | FXR_11 ,1.5 12 | FXR_12 ,1.5 13 | FXR_13 ,1.5 14 | FXR_14 ,1.5 15 | FXR_15 ,1.5 16 | FXR_16 ,1.5 17 | FXR_17 ,1.5 18 | FXR_18 ,1.5 19 | FXR_19 ,1.5 20 | FXR_20 ,1.5 21 | FXR_21 ,1.5 22 | FXR_22 ,1.5 23 | FXR_23 ,1.5 24 | FXR_24 ,1.5 25 | FXR_25 ,1.5 26 | FXR_26 ,1.5 27 | FXR_27 ,1.5 28 | FXR_28 ,1.5 29 | FXR_29 ,1.5 30 | FXR_30 ,1.5 31 | FXR_31 ,1.5 32 | FXR_32 ,1.5 33 | FXR_33 ,1.5 34 | FXR_34 ,1.5 35 | FXR_35 ,1.5 36 | FXR_36 ,1.5 37 | FXR_37 ,1.5 38 | FXR_38 ,1.5 39 | FXR_39 ,1.5 40 | FXR_40 ,1.5 41 | FXR_41 ,1.5 42 | FXR_42 ,1.5 43 | FXR_43 ,1.5 44 | FXR_44 ,1.5 45 | FXR_45 ,1.5 46 | FXR_46 ,1.5 47 | FXR_47 ,1.5 48 | FXR_48 ,1.5 49 | FXR_49 ,1.5 50 | FXR_50 ,1.5 51 | FXR_51 ,1.5 52 | FXR_52 ,1.5 53 | FXR_53 ,1.5 54 | FXR_54 ,1.5 55 | FXR_55 ,1.5 56 | FXR_56 ,1.5 57 | FXR_57 ,1.5 58 | FXR_58 ,1.5 59 | FXR_59 ,1.5 60 | FXR_60 ,1.5 61 | FXR_61 ,1.5 62 | FXR_62 ,1.5 63 | FXR_63 ,1.5 64 | FXR_64 ,1.5 65 | FXR_65 ,1.5 66 | FXR_66 ,1.5 67 | FXR_67 ,1.5 68 | FXR_68 ,1.5 69 | FXR_69 ,1.5 70 | FXR_70 ,1.5 71 | FXR_71 ,1.5 72 | FXR_72 ,1.5 73 | FXR_73 ,1.5 74 | FXR_74 ,1.5 75 | FXR_75 ,1.5 76 | FXR_76 ,1.5 77 | FXR_77 ,1.5 78 | FXR_78 ,1.5 79 | FXR_79 ,1.5 80 | FXR_80 ,1.5 81 | FXR_81 ,1.5 82 | FXR_82 ,1.5 83 | FXR_83 ,1.5 84 | FXR_84 ,1.5 85 | FXR_85 ,1.5 86 | FXR_86 ,1.5 87 | FXR_87 ,1.5 88 | FXR_88 ,1.5 89 | FXR_89 ,1.5 90 | FXR_90 ,1.5 91 | FXR_91 ,1.5 92 | FXR_92 ,1.5 93 | FXR_93 ,1.5 94 | FXR_94 ,1.5 95 | FXR_95 ,1.5 96 | FXR_96 ,1.5 97 | FXR_97 ,1.5 98 | FXR_98 ,1.5 99 | FXR_99 ,1.5 100 | FXR_100 ,1.5 101 | FXR_101 ,1.5 102 | FXR_102 ,1.5 103 | --------------------------------------------------------------------------------