Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50313479=KX1 in crystal structure 3KX1

1. 3KX1.mol2
2. 3KX1-voxthresh-9.pdb
3. prot-log.txt
4. 3KX1-protomol.mol2
5. BindingDB_50313473.mol2
6. 3KX1-voxthresh-10.pdb
7. 3KX1_ligand2.mol2
8. BindingDB_50313473.docklog.mol2
9. BindingDB_50313473.frags.mol2
10. 3KX1-marked-protein.pdb
11. bdb_3KX1_KX1_3D.sdf
12. BindingDB_50313479.docklog.results_tab.log
13. BindingDB_50328889.docklog
14. 3KX1-results_BindingDB_50313474.mol2
15. 3KX1.Targets
16. BindingDB_50313476.mol2
17. bdb_3KX1_KX1_sim.txt
18. 3KX1-voxthresh-8.pdb
19. 3KX1-results_tab.log
20. 3KX1-voxthresh-2.pdb
21. 3KX1_ligand0.mol2
22. 3KX1-voxthresh-1.pdb
23. 3KX1_congener-log.txt
24. BindingDB_50328886.mol2
25. BindingDB_50313474.mol2
26. BindingDB_50328886.docklog
27. 3KX1-results.mol2
28. BindingDB_50313476.frags.mol2
29. log-results.mol2
30. BindingDB_50313476.docklog
31. 3KX1-results_BindingDB_50313473.mol2
32. 3KX1.pdb
33. 3KX1-voxthresh-5.pdb
34. 3KX1-voxthresh-4.pdb
35. log-results_tab.log
36. BindingDB_50313476.docklog.results_tab.log
37. 3KX1.csv
38. protein_sampling.mol2
39. 3KX1-results_BindingDB_50313476.mol2
40. BindingDB_50313473.docklog.results_tab.log
41. 3KX1_sdf-log.txt
42. BindingDB_50313474.frags.mol2
43. BindingDB_50328889.docklog.results_tab.log
44. log
45. 3KX1-voxthresh-0.pdb
46. BindingDB_50328886.docklog.mol2
47. BindingDB_50328889.frags.mol2
48. KX1.sdf
49. 3KX1-results_BindingDB_50313479.mol2
50. 3KX1_sdf.mol2
51. BindingDB_50313475.mol2
52. BindingDB_50328889.mol2
53. 3KX1_water.mol2
54. 3KX1-voxthresh-6.pdb
55. BindingDB_50313473.docklog
56. BindingDB_50313479.docklog
57. scale
58. frag2.mol2
59. 3KX1-voxthresh-7.pdb
60. 3KX1-marked-vox.pdb
61. 3KX1_ligand1.mol2
62. 3KX1-results_BindingDB_50328886.mol2
63. BindingDB_50313476.docklog.mol2
64. BindingDB_50313474.docklog
65. BindingDB_50313475.docklog.results_tab.log
66. 3KX1.opt-protein-trim.mol2
67. BindingDB_50328889.docklog.mol2
68. BindingDB_50328886.frags.mol2
69. BindingDB_50328886.docklog.results_tab.log
70. BindingDB_50313479.mol2
71. BindingDB_50313475.docklog.mol2
72. BindingDB_50313479.docklog.mol2
73. BindingDB_50313475.docklog
74. BindingDB_50313474.docklog.mol2
75. 3KX1_congener.mol2
76. BindingDB_50313474.docklog.results_tab.log
77. frag1.mol2
78. BindingDB_50313479.frags.mol2
79. BindingDB_50313475.frags.mol2
80. 3KX1-voxthresh-3.pdb