Full input and output files for computationally docked structures of congeneric ligands similar to BDBM50057763=SPM in crystal structure 3KWA

1. BindingDB_50323740.mol2
2. 3KWA_sdf.mol2
3. 3KWA_congener.mol2
4. 3KWA-voxthresh-4.pdb
5. prot-log.txt
6. bdb_3KWA_SPM_sim.txt
7. 3KWA_sdf-log.txt
8. 3KWA.csv
9. 3KWA-voxthresh-6.pdb
10. 3KWA-voxthresh-9.pdb
11. log-results.mol2
12. BindingDB_50009369.mol2
13. 3KWA.pdb
14. BindingDB_50009369.docklog
15. 3KWA.mol2
16. 3KWA-results_tab.log
17. 3KWA-voxthresh-8.pdb
18. 3KWA-voxthresh-5.pdb
19. log-results_tab.log
20. bdb_3KWA_SPM_3D.sdf
21. BindingDB_50009353.docklog
22. BindingDB_50009369.docklog.results_tab.log
23. protein_sampling.mol2
24. 3KWA-voxthresh-7.pdb
25. 3KWA-voxthresh-1.pdb
26. 3KWA-results_BindingDB_50009353.mol2
27. BindingDB_50009353.frags.mol2
28. 3KWA-voxthresh-10.pdb
29. log
30. BindingDB_50009353.docklog.results_tab.log
31. BindingDB_50009353.docklog.mol2
32. 3KWA.Targets
33. BindingDB_50323740.docklog.results_tab.log
34. scale
35. 3KWA-voxthresh-3.pdb
36. frag2.mol2
37. 3KWA_water.mol2
38. 3KWA.opt-protein-trim.mol2
39. 3KWA-voxthresh-2.pdb
40. prot.mol2
41. 3KWA_congener-log.txt
42. BindingDB_50009353.mol2
43. BindingDB_50323740.docklog.mol2
44. BindingDB_50323740.frags.mol2
45. 3KWA-protomol.mol2
46. BindingDB_50009369.frags.mol2
47. 3KWA-marked-vox.pdb
48. 3KWA_ligand0.mol2
49. 3KWA-results_BindingDB_50009369.mol2
50. BindingDB_50323740.docklog
51. 3KWA-voxthresh-0.pdb
52. frag1.mol2
53. SPM.sdf
54. 3KWA-marked-protein.pdb
55. 3KWA-results.mol2
56. BindingDB_50009369.docklog.mol2