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THU-ATOM
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PDBbind_test

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linbc20 commited on
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Add batch 13

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  1. 6jan/6jan_ligand.mol2 +107 -0
  2. 6jan/6jan_ligand.sdf +97 -0
  3. 6jan/6jan_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6jan/6jan_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6jan/6jan_protein_processed_fix.pdb +0 -0
  6. 6jan/6jan_rdkit_ligand.pdb +68 -0
  7. 6jao/6jao_ligand.mol2 +107 -0
  8. 6jao/6jao_ligand.sdf +97 -0
  9. 6jao/6jao_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6jao/6jao_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6jao/6jao_protein_processed_fix.pdb +0 -0
  12. 6jao/6jao_rdkit_ligand.pdb +68 -0
  13. 6jap/6jap_ligand.mol2 +107 -0
  14. 6jap/6jap_ligand.sdf +97 -0
  15. 6jap/6jap_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6jap/6jap_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6jap/6jap_protein_processed_fix.pdb +0 -0
  18. 6jap/6jap_rdkit_ligand.pdb +68 -0
  19. 6jaq/6jaq_ligand.mol2 +64 -0
  20. 6jaq/6jaq_ligand.sdf +54 -0
  21. 6jaq/6jaq_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6jaq/6jaq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6jaq/6jaq_protein_processed_fix.pdb +0 -0
  24. 6jaq/6jaq_rdkit_ligand.pdb +37 -0
  25. 6jb0/6jb0_ligand.mol2 +107 -0
  26. 6jb0/6jb0_ligand.sdf +97 -0
  27. 6jb0/6jb0_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6jb0/6jb0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6jb0/6jb0_protein_processed_fix.pdb +0 -0
  30. 6jb0/6jb0_rdkit_ligand.pdb +68 -0
  31. 6jb4/6jb4_ligand.mol2 +107 -0
  32. 6jb4/6jb4_ligand.sdf +97 -0
  33. 6jb4/6jb4_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6jb4/6jb4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6jb4/6jb4_protein_processed_fix.pdb +0 -0
  36. 6jb4/6jb4_rdkit_ligand.pdb +68 -0
  37. 6jbb/6jbb_ligand.mol2 +107 -0
  38. 6jbb/6jbb_ligand.sdf +97 -0
  39. 6jbb/6jbb_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6jbb/6jbb_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6jbb/6jbb_protein_processed_fix.pdb +0 -0
  42. 6jbb/6jbb_rdkit_ligand.pdb +68 -0
  43. 6jbe/6jbe_ligand.mol2 +64 -0
  44. 6jbe/6jbe_ligand.sdf +54 -0
  45. 6jbe/6jbe_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6jbe/6jbe_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6jbe/6jbe_protein_processed_fix.pdb +0 -0
  48. 6jbe/6jbe_rdkit_ligand.pdb +37 -0
  49. 6jib/6jib_ligand.mol2 +99 -0
  50. 6jib/6jib_ligand.sdf +91 -0
6jan/6jan_ligand.mol2 ADDED
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+ ### Created by X-TOOL on Sat Aug 7 21:31:16 2021
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+ ###
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+ 6jan_ligand
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6jan/6jan_ligand.sdf ADDED
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+ $$$$
6jan/6jan_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jan/6jan_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jan/6jan_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jan/6jan_rdkit_ligand.pdb ADDED
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+ COMPND 6jan_ligand
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+ HETATM 1 C1 UNL 1 -0.823 -0.295 -0.237 1.00 0.00 C
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+ HETATM 2 C2 UNL 1 -1.717 -0.062 -1.377 1.00 0.00 C
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+ HETATM 3 C3 UNL 1 -3.068 -0.734 -1.069 1.00 0.00 C
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+ HETATM 4 C4 UNL 1 -3.694 -0.048 0.139 1.00 0.00 C
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+ HETATM 5 C5 UNL 1 -2.615 0.606 0.979 1.00 0.00 C
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+ HETATM 6 C6 UNL 1 -3.154 0.597 2.417 1.00 0.00 C
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+ HETATM 7 O1 UNL 1 0.373 0.362 -0.229 1.00 0.00 O
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+ HETATM 8 O2 UNL 1 -2.017 1.286 -1.609 1.00 0.00 O
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+ HETATM 22 O10 UNL 1 3.700 -0.331 0.776 1.00 0.00 O
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+ HETATM 23 O11 UNL 1 2.712 -0.129 3.230 1.00 0.00 O
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+ HETATM 24 H1 UNL 1 -0.561 -1.401 -0.254 1.00 0.00 H
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+ HETATM 25 H2 UNL 1 -1.397 -0.564 -2.328 1.00 0.00 H
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+ HETATM 26 H3 UNL 1 -3.753 -0.692 -1.918 1.00 0.00 H
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+ HETATM 27 H4 UNL 1 -4.284 -0.775 0.724 1.00 0.00 H
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+ HETATM 28 H5 UNL 1 -2.459 1.644 0.643 1.00 0.00 H
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+ HETATM 29 H6 UNL 1 -3.214 -0.446 2.788 1.00 0.00 H
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+ HETATM 30 H7 UNL 1 -2.436 1.114 3.107 1.00 0.00 H
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+ HETATM 31 H8 UNL 1 -2.169 1.383 -2.568 1.00 0.00 H
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+ HETATM 32 H9 UNL 1 -3.084 -2.702 -1.421 1.00 0.00 H
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+ HETATM 33 H10 UNL 1 -5.286 0.486 -0.809 1.00 0.00 H
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+ HETATM 34 H11 UNL 1 -4.174 2.254 2.605 1.00 0.00 H
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+ HETATM 35 H12 UNL 1 5.355 0.241 -0.318 1.00 0.00 H
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+ HETATM 36 H13 UNL 1 3.766 -1.520 -1.306 1.00 0.00 H
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+ HETATM 37 H14 UNL 1 2.054 0.977 -1.803 1.00 0.00 H
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+ HETATM 38 H15 UNL 1 1.317 -1.499 -0.260 1.00 0.00 H
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+ HETATM 39 H16 UNL 1 2.301 1.106 1.026 1.00 0.00 H
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+ HETATM 40 H17 UNL 1 2.150 -1.744 2.172 1.00 0.00 H
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+ HETATM 41 H18 UNL 1 0.840 -0.539 2.421 1.00 0.00 H
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+ HETATM 42 H19 UNL 1 4.138 2.053 0.470 1.00 0.00 H
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+ HETATM 43 H20 UNL 1 4.427 0.911 -2.669 1.00 0.00 H
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+ HETATM 44 H21 UNL 1 1.244 -0.237 -3.310 1.00 0.00 H
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+ HETATM 45 H22 UNL 1 3.099 -0.815 3.797 1.00 0.00 H
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+ CONECT 1 2 7 11 24
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+ CONECT 2 3 8 25
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+ CONECT 3 4 9 26
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+ CONECT 4 5 10 27
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+ CONECT 5 6 11 28
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+ CONECT 6 12 29 30
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+ CONECT 7 16
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+ CONECT 8 31
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+ CONECT 9 32
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+ CONECT 10 33
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+ CONECT 12 34
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+ CONECT 13 14 19 22 35
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+ CONECT 14 15 20 36
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+ CONECT 15 16 21 37
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+ CONECT 16 17 38
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+ CONECT 18 23 40 41
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+ CONECT 19 42
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+ CONECT 20 43
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+ CONECT 21 44
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+ CONECT 23 45
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+ END
6jao/6jao_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:10:54 2021
3
+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 6jao_ligand
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+ 45 46 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+ 8 O3 -10.0190 -31.1230 -13.5170 O.3 1 GLC -0.3864
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+ 9 O4 -8.9030 -29.0530 -15.2350 O.3 1 GLC -0.3865
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6jao/6jao_ligand.sdf ADDED
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+ $$$$
6jao/6jao_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jao/6jao_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jao/6jao_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jao/6jao_rdkit_ligand.pdb ADDED
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1
+ COMPND 6jao_ligand
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+ HETATM 1 C1 UNL 1 -1.298 0.456 -0.714 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.299 -1.007 -1.177 1.00 0.00 C
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+ HETATM 3 C3 UNL 1 -2.747 -1.447 -1.156 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.351 -0.814 0.102 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -3.547 0.658 -0.237 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -3.624 1.499 1.018 1.00 0.00 C
8
+ HETATM 7 O1 UNL 1 -0.715 -1.146 -2.424 1.00 0.00 O
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+ HETATM 8 O2 UNL 1 -2.881 -2.828 -1.142 1.00 0.00 O
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+ HETATM 9 O3 UNL 1 -4.552 -1.425 0.445 1.00 0.00 O
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+ HETATM 12 O6 UNL 1 2.150 -1.240 1.453 1.00 0.00 O
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+ HETATM 13 C7 UNL 1 3.834 -1.844 -0.148 1.00 0.00 C
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+ HETATM 16 O8 UNL 1 2.066 -0.260 -0.555 1.00 0.00 O
18
+ HETATM 17 C9 UNL 1 3.673 0.446 0.856 1.00 0.00 C
19
+ HETATM 18 O9 UNL 1 4.608 0.856 -0.105 1.00 0.00 O
20
+ HETATM 19 C10 UNL 1 2.566 1.489 0.886 1.00 0.00 C
21
+ HETATM 20 O10 UNL 1 2.145 1.741 2.194 1.00 0.00 O
22
+ HETATM 21 C11 UNL 1 1.417 0.745 0.190 1.00 0.00 C
23
+ HETATM 22 C12 UNL 1 0.670 1.695 -0.685 1.00 0.00 C
24
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+ HETATM 24 H1 UNL 1 -1.181 0.520 0.381 1.00 0.00 H
26
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27
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28
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29
+ HETATM 28 H5 UNL 1 -4.518 0.724 -0.766 1.00 0.00 H
30
+ HETATM 29 H6 UNL 1 -2.760 1.379 1.670 1.00 0.00 H
31
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32
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33
+ HETATM 32 H9 UNL 1 -3.553 -3.059 -1.858 1.00 0.00 H
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+ HETATM 33 H10 UNL 1 -4.570 -1.504 1.440 1.00 0.00 H
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+ HETATM 35 H12 UNL 1 2.657 -1.809 2.054 1.00 0.00 H
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+ HETATM 36 H13 UNL 1 3.243 -2.750 -0.377 1.00 0.00 H
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+ HETATM 37 H14 UNL 1 4.521 -2.139 0.687 1.00 0.00 H
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+ HETATM 38 H15 UNL 1 5.550 -1.186 -0.875 1.00 0.00 H
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+ HETATM 39 H16 UNL 1 4.164 0.331 1.846 1.00 0.00 H
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+ HETATM 40 H17 UNL 1 4.562 1.835 -0.259 1.00 0.00 H
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+ HETATM 41 H18 UNL 1 2.831 2.407 0.346 1.00 0.00 H
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+ HETATM 42 H19 UNL 1 1.507 1.067 2.510 1.00 0.00 H
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+ HETATM 43 H20 UNL 1 0.757 0.274 0.920 1.00 0.00 H
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+ HETATM 44 H21 UNL 1 0.152 2.416 0.010 1.00 0.00 H
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+ HETATM 45 H22 UNL 1 1.332 2.317 -1.304 1.00 0.00 H
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+ CONECT 1 2 10 23 24
48
+ CONECT 2 3 7 25
49
+ CONECT 3 4 8 26
50
+ CONECT 4 5 9 27
51
+ CONECT 5 6 10 28
52
+ CONECT 6 11 29 30
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+ CONECT 7 31
54
+ CONECT 8 32
55
+ CONECT 9 33
56
+ CONECT 11 34
57
+ CONECT 12 15 35
58
+ CONECT 13 14 15 36 37
59
+ CONECT 14 38
60
+ CONECT 15 16 17
61
+ CONECT 16 21
62
+ CONECT 17 18 19 39
63
+ CONECT 18 40
64
+ CONECT 19 20 21 41
65
+ CONECT 20 42
66
+ CONECT 21 22 43
67
+ CONECT 22 23 44 45
68
+ END
6jap/6jap_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Sat Aug 7 21:31:16 2021
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+ ###
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+
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+
6jap/6jap_ligand.sdf ADDED
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+ -8.2160 -30.0500 -14.3170 C 0 0 0 0 0
9
+ -6.8510 -30.4520 -14.9520 C 0 0 0 0 0
10
+ -5.9770 -29.2520 -15.2050 C 0 0 0 0 0
11
+ -7.0530 -33.5110 -14.8980 O 0 0 0 0 0
12
+ -8.9850 -33.4060 -12.9800 O 0 0 0 0 0
13
+ -10.2100 -30.9000 -13.2910 O 0 0 0 0 0
14
+ -8.9140 -29.0680 -15.1010 O 0 0 0 0 0
15
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16
+ -4.7760 -29.5270 -15.9820 O 0 0 0 0 0
17
+ -4.7230 -33.3820 -15.6480 C 0 0 0 0 0
18
+ -5.9730 -34.2880 -15.3880 C 0 0 0 0 0
19
+ -5.6090 -35.5460 -14.5450 C 0 0 0 0 0
20
+ -6.6110 -36.5400 -15.0850 C 0 0 0 0 0
21
+ -6.4970 -36.1980 -16.5810 C 0 0 0 0 0
22
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23
+ -3.7180 -34.1580 -16.3070 O 0 0 0 0 0
24
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25
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26
+ -6.3970 -37.9100 -14.7380 O 0 0 0 0 0
27
+ -7.5670 -36.5250 -18.7600 O 0 0 0 0 0
28
+ -6.1928 -33.1110 -13.1052 H 0 0 0 0 0
29
+ -7.9083 -31.7636 -12.1919 H 0 0 0 0 0
30
+ -9.3408 -31.8134 -14.9182 H 0 0 0 0 0
31
+ -8.0252 -29.5535 -13.3656 H 0 0 0 0 0
32
+ -7.1020 -30.9245 -15.9017 H 0 0 0 0 0
33
+ -5.6487 -28.8876 -14.2316 H 0 0 0 0 0
34
+ -6.5714 -28.5421 -15.7801 H 0 0 0 0 0
35
+ -8.5132 -34.0478 -12.4442 H 0 0 0 0 0
36
+ -10.7390 -31.6752 -13.0888 H 0 0 0 0 0
37
+ -9.7459 -28.8513 -14.6736 H 0 0 0 0 0
38
+ -4.2779 -28.7145 -16.0975 H 0 0 0 0 0
39
+ -4.3365 -33.0063 -14.7006 H 0 0 0 0 0
40
+ -5.0050 -32.5356 -16.2743 H 0 0 0 0 0
41
+ -4.5635 -35.8373 -14.6457 H 0 0 0 0 0
42
+ -7.6128 -36.4514 -14.6647 H 0 0 0 0 0
43
+ -5.6379 -36.7101 -17.0144 H 0 0 0 0 0
44
+ -8.5160 -35.8991 -17.0585 H 0 0 0 0 0
45
+ -7.9437 -37.6304 -17.0797 H 0 0 0 0 0
46
+ -2.9474 -33.6092 -16.4702 H 0 0 0 0 0
47
+ -5.4571 -36.2015 -12.7096 H 0 0 0 0 0
48
+ -7.0867 -38.4499 -15.1308 H 0 0 0 0 0
49
+ -8.3864 -36.7907 -19.1837 H 0 0 0 0 0
50
+ 1 2 1 0 0 0
51
+ 7 1 1 0 0 0
52
+ 1 11 1 0 0 0
53
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54
+ 2 8 1 0 0 0
55
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56
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57
+ 5 4 1 0 0 0
58
+ 4 10 1 0 0 0
59
+ 5 6 1 0 0 0
60
+ 11 5 1 0 0 0
61
+ 6 12 1 0 0 0
62
+ 14 7 1 0 0 0
63
+ 14 13 1 0 0 0
64
+ 13 19 1 0 0 0
65
+ 14 15 1 0 0 0
66
+ 20 14 1 0 0 0
67
+ 16 15 1 0 0 0
68
+ 15 21 1 0 0 0
69
+ 17 16 1 0 0 0
70
+ 16 22 1 0 0 0
71
+ 18 17 1 0 0 0
72
+ 17 20 1 0 0 0
73
+ 23 18 1 0 0 0
74
+ 1 24 1 0 0 0
75
+ 2 25 1 0 0 0
76
+ 3 26 1 0 0 0
77
+ 4 27 1 0 0 0
78
+ 5 28 1 0 0 0
79
+ 6 29 1 0 0 0
80
+ 6 30 1 0 0 0
81
+ 8 31 1 0 0 0
82
+ 9 32 1 0 0 0
83
+ 10 33 1 0 0 0
84
+ 12 34 1 0 0 0
85
+ 13 35 1 0 0 0
86
+ 13 36 1 0 0 0
87
+ 15 37 1 0 0 0
88
+ 16 38 1 0 0 0
89
+ 17 39 1 0 0 0
90
+ 18 40 1 0 0 0
91
+ 18 41 1 0 0 0
92
+ 19 42 1 0 0 0
93
+ 21 43 1 0 0 0
94
+ 22 44 1 0 0 0
95
+ 23 45 1 0 0 0
96
+ M END
97
+ $$$$
6jap/6jap_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jap/6jap_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jap/6jap_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jap/6jap_rdkit_ligand.pdb ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6jap_ligand
2
+ HETATM 1 C1 UNL 1 -0.902 -0.478 0.014 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.949 -0.983 0.951 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -3.294 -1.124 0.263 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.468 0.000 -0.727 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -2.346 0.077 -1.718 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -2.049 1.516 -2.146 1.00 0.00 C
8
+ HETATM 7 O1 UNL 1 0.264 -1.154 0.263 1.00 0.00 O
9
+ HETATM 8 O2 UNL 1 -1.597 -2.276 1.364 1.00 0.00 O
10
+ HETATM 9 O3 UNL 1 -4.284 -1.146 1.220 1.00 0.00 O
11
+ HETATM 10 O4 UNL 1 -4.694 -0.184 -1.366 1.00 0.00 O
12
+ HETATM 11 O5 UNL 1 -1.208 -0.587 -1.321 1.00 0.00 O
13
+ HETATM 12 O6 UNL 1 -3.241 2.128 -2.535 1.00 0.00 O
14
+ HETATM 13 C7 UNL 1 1.024 0.264 2.053 1.00 0.00 C
15
+ HETATM 14 C8 UNL 1 1.307 -0.361 0.710 1.00 0.00 C
16
+ HETATM 15 C9 UNL 1 2.520 -1.260 0.809 1.00 0.00 C
17
+ HETATM 16 C10 UNL 1 3.591 -0.553 -0.003 1.00 0.00 C
18
+ HETATM 17 C11 UNL 1 3.019 0.870 0.041 1.00 0.00 C
19
+ HETATM 18 C12 UNL 1 3.607 1.713 -1.070 1.00 0.00 C
20
+ HETATM 19 O7 UNL 1 0.802 -0.683 3.046 1.00 0.00 O
21
+ HETATM 20 O8 UNL 1 1.670 0.622 -0.166 1.00 0.00 O
22
+ HETATM 21 O9 UNL 1 2.300 -2.487 0.188 1.00 0.00 O
23
+ HETATM 22 O10 UNL 1 4.783 -0.638 0.682 1.00 0.00 O
24
+ HETATM 23 O11 UNL 1 2.901 2.919 -1.082 1.00 0.00 O
25
+ HETATM 24 H1 UNL 1 -0.799 0.629 0.221 1.00 0.00 H
26
+ HETATM 25 H2 UNL 1 -2.028 -0.389 1.885 1.00 0.00 H
27
+ HETATM 26 H3 UNL 1 -3.275 -2.091 -0.281 1.00 0.00 H
28
+ HETATM 27 H4 UNL 1 -3.516 0.959 -0.152 1.00 0.00 H
29
+ HETATM 28 H5 UNL 1 -2.698 -0.426 -2.645 1.00 0.00 H
30
+ HETATM 29 H6 UNL 1 -1.385 1.511 -3.009 1.00 0.00 H
31
+ HETATM 30 H7 UNL 1 -1.665 2.111 -1.290 1.00 0.00 H
32
+ HETATM 31 H8 UNL 1 -1.187 -2.747 0.617 1.00 0.00 H
33
+ HETATM 32 H9 UNL 1 -3.899 -1.014 2.140 1.00 0.00 H
34
+ HETATM 33 H10 UNL 1 -4.943 -1.145 -1.433 1.00 0.00 H
35
+ HETATM 34 H11 UNL 1 -3.276 3.078 -2.234 1.00 0.00 H
36
+ HETATM 35 H12 UNL 1 0.131 0.919 2.012 1.00 0.00 H
37
+ HETATM 36 H13 UNL 1 1.867 0.888 2.402 1.00 0.00 H
38
+ HETATM 37 H14 UNL 1 2.855 -1.386 1.860 1.00 0.00 H
39
+ HETATM 38 H15 UNL 1 3.643 -0.926 -1.030 1.00 0.00 H
40
+ HETATM 39 H16 UNL 1 3.283 1.275 1.014 1.00 0.00 H
41
+ HETATM 40 H17 UNL 1 3.479 1.248 -2.059 1.00 0.00 H
42
+ HETATM 41 H18 UNL 1 4.661 1.959 -0.861 1.00 0.00 H
43
+ HETATM 42 H19 UNL 1 0.043 -0.469 3.625 1.00 0.00 H
44
+ HETATM 43 H20 UNL 1 1.617 -2.308 -0.531 1.00 0.00 H
45
+ HETATM 44 H21 UNL 1 4.879 -1.546 1.066 1.00 0.00 H
46
+ HETATM 45 H22 UNL 1 3.454 3.673 -0.788 1.00 0.00 H
47
+ CONECT 1 2 7 11 24
48
+ CONECT 2 3 8 25
49
+ CONECT 3 4 9 26
50
+ CONECT 4 5 10 27
51
+ CONECT 5 6 11 28
52
+ CONECT 6 12 29 30
53
+ CONECT 7 14
54
+ CONECT 8 31
55
+ CONECT 9 32
56
+ CONECT 10 33
57
+ CONECT 12 34
58
+ CONECT 13 14 19 35 36
59
+ CONECT 14 15 20
60
+ CONECT 15 16 21 37
61
+ CONECT 16 17 22 38
62
+ CONECT 17 18 20 39
63
+ CONECT 18 23 40 41
64
+ CONECT 19 42
65
+ CONECT 21 43
66
+ CONECT 22 44
67
+ CONECT 23 45
68
+ END
6jaq/6jaq_ligand.mol2 ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sat Aug 7 21:31:16 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6jaq_ligand
7
+ 24 24 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -6.5250 -32.2090 -14.0660 C.3 1 GLC 0.1854
14
+ 2 C2 -7.7860 -31.9190 -13.2750 C.3 1 GLC 0.1339
15
+ 3 C3 -8.6230 -30.8860 -14.0070 C.3 1 GLC 0.1141
16
+ 4 C4 -7.7890 -29.6290 -14.1910 C.3 1 GLC 0.1119
17
+ 5 C5 -6.4980 -29.9690 -14.9340 C.3 1 GLC 0.1130
18
+ 6 C6 -5.6010 -28.7430 -15.0220 C.3 1 GLC 0.0730
19
+ 7 O1 -6.8680 -32.8100 -15.2890 O.3 1 GLC -0.3649
20
+ 8 O2 -8.5220 -33.1440 -13.1360 O.3 1 GLC -0.3841
21
+ 9 O3 -9.7890 -30.6020 -13.2120 O.3 1 GLC -0.3864
22
+ 10 O4 -8.5470 -28.6900 -14.9470 O.3 1 GLC -0.3865
23
+ 11 O5 -5.8050 -30.9780 -14.2430 O.3 1 GLC -0.3407
24
+ 12 O6 -4.4340 -28.9560 -15.8440 O.3 1 GLC -0.3924
25
+ 13 H1 -5.8931 -32.9082 -13.4987 H 1 GLC 0.0935
26
+ 14 H2 -7.5195 -31.5332 -12.2799 H 1 GLC 0.0671
27
+ 15 H3 -8.9290 -31.2748 -14.9894 H 1 GLC 0.0648
28
+ 16 H4 -7.5432 -29.2006 -13.2081 H 1 GLC 0.0647
29
+ 17 H5 -6.7440 -30.3177 -15.9478 H 1 GLC 0.0647
30
+ 18 H6 -5.2709 -28.4765 -14.0071 H 1 GLC 0.0584
31
+ 19 H7 -6.1831 -27.9126 -15.4482 H 1 GLC 0.0584
32
+ 20 H8 -6.0772 -33.0002 -15.7799 H 1 GLC 0.2126
33
+ 21 H9 -7.9887 -33.7822 -12.6769 H 1 GLC 0.2101
34
+ 22 H10 -10.3150 -29.9418 -13.6480 H 1 GLC 0.2100
35
+ 23 H11 -8.7603 -29.0650 -15.7934 H 1 GLC 0.2100
36
+ 24 H12 -4.7060 -29.1792 -16.7264 H 1 GLC 0.2095
37
+ @<TRIPOS>BOND
38
+ 1 1 2 1
39
+ 2 1 7 1
40
+ 3 11 1 1
41
+ 4 3 2 1
42
+ 5 2 8 1
43
+ 6 4 3 1
44
+ 7 3 9 1
45
+ 8 5 4 1
46
+ 9 4 10 1
47
+ 10 6 5 1
48
+ 11 5 11 1
49
+ 12 12 6 1
50
+ 13 1 13 1
51
+ 14 2 14 1
52
+ 15 3 15 1
53
+ 16 4 16 1
54
+ 17 5 17 1
55
+ 18 6 18 1
56
+ 19 6 19 1
57
+ 20 7 20 1
58
+ 21 8 21 1
59
+ 22 9 22 1
60
+ 23 10 23 1
61
+ 24 12 24 1
62
+ @<TRIPOS>SUBSTRUCTURE
63
+ 1 GLC 1
64
+
6jaq/6jaq_ligand.sdf ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6jaq_ligand
2
+ -I-interpret-
3
+
4
+ 24 24 0 0 0 0 0 0 0 0999 V2000
5
+ -6.5250 -32.2090 -14.0660 C 0 0 0 0 0
6
+ -7.7860 -31.9190 -13.2750 C 0 0 0 0 0
7
+ -8.6230 -30.8860 -14.0070 C 0 0 0 0 0
8
+ -7.7890 -29.6290 -14.1910 C 0 0 0 0 0
9
+ -6.4980 -29.9690 -14.9340 C 0 0 0 0 0
10
+ -5.6010 -28.7430 -15.0220 C 0 0 0 0 0
11
+ -6.8680 -32.8100 -15.2890 O 0 0 0 0 0
12
+ -8.5220 -33.1440 -13.1360 O 0 0 0 0 0
13
+ -9.7890 -30.6020 -13.2120 O 0 0 0 0 0
14
+ -8.5470 -28.6900 -14.9470 O 0 0 0 0 0
15
+ -5.8050 -30.9780 -14.2430 O 0 0 0 0 0
16
+ -4.4340 -28.9560 -15.8440 O 0 0 0 0 0
17
+ -5.8782 -32.9072 -13.5347 H 0 0 0 0 0
18
+ -7.5336 -31.5243 -12.2908 H 0 0 0 0 0
19
+ -8.9337 -31.2540 -14.9848 H 0 0 0 0 0
20
+ -7.5330 -29.2059 -13.2196 H 0 0 0 0 0
21
+ -6.7570 -30.3075 -15.9372 H 0 0 0 0 0
22
+ -5.2589 -28.5088 -14.0139 H 0 0 0 0 0
23
+ -6.1819 -27.9381 -15.4723 H 0 0 0 0 0
24
+ -7.3454 -33.6257 -15.1206 H 0 0 0 0 0
25
+ -7.9831 -33.7889 -12.6721 H 0 0 0 0 0
26
+ -10.3050 -31.4044 -13.1047 H 0 0 0 0 0
27
+ -9.3565 -28.4803 -14.4755 H 0 0 0 0 0
28
+ -3.9070 -28.1538 -15.8636 H 0 0 0 0 0
29
+ 1 2 1 0 0 0
30
+ 1 7 1 0 0 0
31
+ 11 1 1 0 0 0
32
+ 3 2 1 0 0 0
33
+ 2 8 1 0 0 0
34
+ 4 3 1 0 0 0
35
+ 3 9 1 0 0 0
36
+ 5 4 1 0 0 0
37
+ 4 10 1 0 0 0
38
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39
+ 5 11 1 0 0 0
40
+ 12 6 1 0 0 0
41
+ 1 13 1 0 0 0
42
+ 2 14 1 0 0 0
43
+ 3 15 1 0 0 0
44
+ 4 16 1 0 0 0
45
+ 5 17 1 0 0 0
46
+ 6 18 1 0 0 0
47
+ 6 19 1 0 0 0
48
+ 7 20 1 0 0 0
49
+ 8 21 1 0 0 0
50
+ 9 22 1 0 0 0
51
+ 10 23 1 0 0 0
52
+ 12 24 1 0 0 0
53
+ M END
54
+ $$$$
6jaq/6jaq_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jaq/6jaq_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jaq/6jaq_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jaq/6jaq_rdkit_ligand.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6jaq_ligand
2
+ HETATM 1 C1 UNL 1 1.146 1.257 0.363 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 1.809 -0.095 0.120 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 0.905 -0.821 -0.863 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -0.393 -1.033 -0.102 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -0.953 0.353 0.145 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -2.321 0.298 0.781 1.00 0.00 C
8
+ HETATM 7 O1 UNL 1 0.896 1.814 -0.891 1.00 0.00 O
9
+ HETATM 8 O2 UNL 1 3.100 0.018 -0.306 1.00 0.00 O
10
+ HETATM 9 O3 UNL 1 1.458 -2.004 -1.313 1.00 0.00 O
11
+ HETATM 10 O4 UNL 1 -1.266 -1.863 -0.757 1.00 0.00 O
12
+ HETATM 11 O5 UNL 1 -0.070 1.012 0.980 1.00 0.00 O
13
+ HETATM 12 O6 UNL 1 -2.762 1.602 0.996 1.00 0.00 O
14
+ HETATM 13 H1 UNL 1 1.767 1.877 1.004 1.00 0.00 H
15
+ HETATM 14 H2 UNL 1 1.764 -0.675 1.070 1.00 0.00 H
16
+ HETATM 15 H3 UNL 1 0.676 -0.120 -1.685 1.00 0.00 H
17
+ HETATM 16 H4 UNL 1 -0.153 -1.485 0.900 1.00 0.00 H
18
+ HETATM 17 H5 UNL 1 -1.007 0.879 -0.815 1.00 0.00 H
19
+ HETATM 18 H6 UNL 1 -3.061 -0.209 0.129 1.00 0.00 H
20
+ HETATM 19 H7 UNL 1 -2.270 -0.227 1.757 1.00 0.00 H
21
+ HETATM 20 H8 UNL 1 0.429 2.689 -0.745 1.00 0.00 H
22
+ HETATM 21 H9 UNL 1 3.705 0.081 0.496 1.00 0.00 H
23
+ HETATM 22 H10 UNL 1 0.811 -2.745 -1.151 1.00 0.00 H
24
+ HETATM 23 H11 UNL 1 -1.429 -2.706 -0.251 1.00 0.00 H
25
+ HETATM 24 H12 UNL 1 -2.782 2.100 0.135 1.00 0.00 H
26
+ CONECT 1 2 7 11 13
27
+ CONECT 2 3 8 14
28
+ CONECT 3 4 9 15
29
+ CONECT 4 5 10 16
30
+ CONECT 5 6 11 17
31
+ CONECT 6 12 18 19
32
+ CONECT 7 20
33
+ CONECT 8 21
34
+ CONECT 9 22
35
+ CONECT 10 23
36
+ CONECT 12 24
37
+ END
6jb0/6jb0_ligand.mol2 ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sat Aug 7 21:31:15 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6jb0_ligand
7
+ 45 46 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -6.3580 -32.3420 -13.9980 C.3 1 TRE 0.1909
14
+ 2 C2 -7.6940 -32.0830 -13.2660 C.3 1 TRE 0.1342
15
+ 3 C3 -8.5260 -31.0500 -14.0750 C.3 1 TRE 0.1141
16
+ 4 C4 -7.7360 -29.7670 -14.2710 C.3 1 TRE 0.1119
17
+ 5 C5 -6.4310 -30.1450 -14.9940 C.3 1 TRE 0.1130
18
+ 6 C6 -5.5530 -28.9520 -15.1900 C.3 1 TRE 0.0730
19
+ 7 O1 -6.5610 -33.0380 -15.2040 O.3 1 TRE -0.3174
20
+ 8 O2 -8.4350 -33.3250 -13.1380 O.3 1 TRE -0.3841
21
+ 9 O3 -9.7480 -30.7700 -13.3100 O.3 1 TRE -0.3864
22
+ 10 O4 -8.5090 -28.8210 -15.0150 O.3 1 TRE -0.3865
23
+ 11 O5 -5.6850 -31.0750 -14.1980 O.3 1 TRE -0.3404
24
+ 12 O6 -4.4060 -29.2490 -16.0580 O.3 1 TRE -0.3924
25
+ 13 C1P -5.3590 -33.5300 -15.7880 C.3 1 TRE 0.1909
26
+ 14 C2P -5.7160 -34.0560 -17.1410 C.3 1 TRE 0.1342
27
+ 15 C3P -6.5920 -35.2900 -17.0450 C.3 1 TRE 0.1141
28
+ 16 C4P -5.9340 -36.2640 -16.0960 C.3 1 TRE 0.1119
29
+ 17 C5P -5.6910 -35.6550 -14.7480 C.3 1 TRE 0.1130
30
+ 18 C6P -5.0550 -36.7790 -13.8590 C.3 1 TRE 0.0730
31
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32
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6jb0/6jb0_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jb0/6jb0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jb0/6jb0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jb0/6jb0_rdkit_ligand.pdb ADDED
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1
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+ CONECT 1 2 7 11 24
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+ CONECT 23 45
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+ END
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1
+ ###
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+ ### Created by X-TOOL on Sat Aug 7 21:31:16 2021
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+ ###
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+ 23 45 1 0 0 0
96
+ M END
97
+ $$$$
6jb4/6jb4_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jb4/6jb4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jb4/6jb4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jb4/6jb4_rdkit_ligand.pdb ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6jb4_ligand
2
+ HETATM 1 C1 UNL 1 -0.713 -0.549 0.497 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.489 -1.735 0.008 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -2.639 -1.364 -0.888 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.479 -0.296 -0.224 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -2.583 0.796 0.249 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -3.431 1.781 1.039 1.00 0.00 C
8
+ HETATM 7 O1 UNL 1 0.131 0.022 -0.451 1.00 0.00 O
9
+ HETATM 8 O2 UNL 1 -0.738 -2.699 -0.596 1.00 0.00 O
10
+ HETATM 9 O3 UNL 1 -3.451 -2.500 -1.001 1.00 0.00 O
11
+ HETATM 10 O4 UNL 1 -4.322 0.231 -1.202 1.00 0.00 O
12
+ HETATM 11 O5 UNL 1 -1.554 0.393 1.080 1.00 0.00 O
13
+ HETATM 12 O6 UNL 1 -4.471 2.183 0.187 1.00 0.00 O
14
+ HETATM 13 C7 UNL 1 3.747 -0.082 0.856 1.00 0.00 C
15
+ HETATM 14 C8 UNL 1 3.561 -1.160 -0.205 1.00 0.00 C
16
+ HETATM 15 C9 UNL 1 2.384 -0.676 -1.063 1.00 0.00 C
17
+ HETATM 16 C10 UNL 1 1.445 -0.019 -0.097 1.00 0.00 C
18
+ HETATM 17 C11 UNL 1 2.057 1.348 0.149 1.00 0.00 C
19
+ HETATM 18 C12 UNL 1 1.309 2.162 1.151 1.00 0.00 C
20
+ HETATM 19 O7 UNL 1 5.143 -0.039 1.095 1.00 0.00 O
21
+ HETATM 20 O8 UNL 1 4.693 -1.371 -0.955 1.00 0.00 O
22
+ HETATM 21 O9 UNL 1 1.866 -1.653 -1.853 1.00 0.00 O
23
+ HETATM 22 O10 UNL 1 3.381 1.164 0.442 1.00 0.00 O
24
+ HETATM 23 O11 UNL 1 1.949 3.424 1.190 1.00 0.00 O
25
+ HETATM 24 H1 UNL 1 -0.066 -0.911 1.324 1.00 0.00 H
26
+ HETATM 25 H2 UNL 1 -1.953 -2.210 0.923 1.00 0.00 H
27
+ HETATM 26 H3 UNL 1 -2.326 -1.079 -1.904 1.00 0.00 H
28
+ HETATM 27 H4 UNL 1 -4.133 -0.724 0.558 1.00 0.00 H
29
+ HETATM 28 H5 UNL 1 -2.204 1.355 -0.631 1.00 0.00 H
30
+ HETATM 29 H6 UNL 1 -2.795 2.626 1.349 1.00 0.00 H
31
+ HETATM 30 H7 UNL 1 -3.841 1.230 1.918 1.00 0.00 H
32
+ HETATM 31 H8 UNL 1 -1.220 -3.156 -1.336 1.00 0.00 H
33
+ HETATM 32 H9 UNL 1 -3.403 -3.070 -0.193 1.00 0.00 H
34
+ HETATM 33 H10 UNL 1 -3.963 0.052 -2.099 1.00 0.00 H
35
+ HETATM 34 H11 UNL 1 -4.885 3.030 0.467 1.00 0.00 H
36
+ HETATM 35 H12 UNL 1 3.310 -0.393 1.837 1.00 0.00 H
37
+ HETATM 36 H13 UNL 1 3.190 -2.064 0.324 1.00 0.00 H
38
+ HETATM 37 H14 UNL 1 2.857 0.092 -1.746 1.00 0.00 H
39
+ HETATM 38 H15 UNL 1 1.503 -0.541 0.905 1.00 0.00 H
40
+ HETATM 39 H16 UNL 1 2.001 1.886 -0.828 1.00 0.00 H
41
+ HETATM 40 H17 UNL 1 1.295 1.767 2.165 1.00 0.00 H
42
+ HETATM 41 H18 UNL 1 0.304 2.380 0.723 1.00 0.00 H
43
+ HETATM 42 H19 UNL 1 5.456 -0.979 1.059 1.00 0.00 H
44
+ HETATM 43 H20 UNL 1 4.628 -1.066 -1.879 1.00 0.00 H
45
+ HETATM 44 H21 UNL 1 1.364 -1.256 -2.585 1.00 0.00 H
46
+ HETATM 45 H22 UNL 1 2.080 3.673 0.240 1.00 0.00 H
47
+ CONECT 1 2 7 11 24
48
+ CONECT 2 3 8 25
49
+ CONECT 3 4 9 26
50
+ CONECT 4 5 10 27
51
+ CONECT 5 6 11 28
52
+ CONECT 6 12 29 30
53
+ CONECT 7 16
54
+ CONECT 8 31
55
+ CONECT 9 32
56
+ CONECT 10 33
57
+ CONECT 12 34
58
+ CONECT 13 14 19 22 35
59
+ CONECT 14 15 20 36
60
+ CONECT 15 16 21 37
61
+ CONECT 16 17 38
62
+ CONECT 17 18 22 39
63
+ CONECT 18 23 40 41
64
+ CONECT 19 42
65
+ CONECT 20 43
66
+ CONECT 21 44
67
+ CONECT 23 45
68
+ END
6jbb/6jbb_ligand.mol2 ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sat Aug 7 21:31:15 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6jbb_ligand
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+ 45 46 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
11
+
12
+ @<TRIPOS>ATOM
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+ 2 C2 -7.7340 -32.0170 -12.9660 C.3 1 SUC 0.1342
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+ 6 C6 -5.4840 -28.9910 -14.9700 C.3 1 SUC 0.0730
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+ 8 O2 -8.5300 -33.1760 -12.8170 O.3 1 SUC -0.3841
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+ 9 O3 -9.7860 -30.7120 -13.1720 O.3 1 SUC -0.3864
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+ 40 H17 -8.2326 -35.9560 -16.5942 H 1 SUC 0.0584
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+ 43 H20 -5.9769 -34.8657 -12.5098 H 1 SUC 0.2101
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+ 44 H21 -5.1850 -37.9860 -14.6625 H 1 SUC 0.2100
57
+ 45 H22 -6.4541 -36.6730 -18.7294 H 1 SUC 0.2095
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+ @<TRIPOS>BOND
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 SUC 1
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+
6jbb/6jbb_ligand.sdf ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6jbb_ligand
2
+ -I-interpret-
3
+
4
+ 45 46 0 0 0 0 0 0 0 0999 V2000
5
+ -6.4040 -32.3690 -13.6010 C 0 0 0 0 0
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+ -8.5240 -31.0270 -13.8160 C 0 0 0 0 0
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+ 21 43 1 0 0 0
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+ 22 44 1 0 0 0
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+ 23 45 1 0 0 0
96
+ M END
97
+ $$$$
6jbb/6jbb_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jbb/6jbb_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jbb/6jbb_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jbb/6jbb_rdkit_ligand.pdb ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6jbb_ligand
2
+ HETATM 1 C1 UNL 1 -0.959 -0.281 0.166 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.890 -1.431 0.568 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -3.220 -0.920 1.043 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.772 -0.004 -0.015 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -2.774 1.026 -0.445 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -2.646 2.137 0.599 1.00 0.00 C
8
+ HETATM 7 O1 UNL 1 0.126 -0.899 -0.453 1.00 0.00 O
9
+ HETATM 8 O2 UNL 1 -2.127 -2.148 -0.617 1.00 0.00 O
10
+ HETATM 9 O3 UNL 1 -3.174 -0.276 2.257 1.00 0.00 O
11
+ HETATM 10 O4 UNL 1 -4.198 -0.734 -1.142 1.00 0.00 O
12
+ HETATM 11 O5 UNL 1 -1.548 0.512 -0.812 1.00 0.00 O
13
+ HETATM 12 O6 UNL 1 -1.888 3.192 0.117 1.00 0.00 O
14
+ HETATM 13 C7 UNL 1 1.337 -1.294 1.535 1.00 0.00 C
15
+ HETATM 14 C8 UNL 1 1.340 -0.660 0.160 1.00 0.00 C
16
+ HETATM 15 C9 UNL 1 2.381 -1.404 -0.683 1.00 0.00 C
17
+ HETATM 16 C10 UNL 1 3.158 -0.212 -1.249 1.00 0.00 C
18
+ HETATM 17 C11 UNL 1 3.063 0.722 -0.042 1.00 0.00 C
19
+ HETATM 18 C12 UNL 1 3.500 2.120 -0.402 1.00 0.00 C
20
+ HETATM 19 O7 UNL 1 2.532 -1.093 2.210 1.00 0.00 O
21
+ HETATM 20 O8 UNL 1 1.699 0.653 0.223 1.00 0.00 O
22
+ HETATM 21 O9 UNL 1 1.816 -2.176 -1.667 1.00 0.00 O
23
+ HETATM 22 O10 UNL 1 4.453 -0.533 -1.566 1.00 0.00 O
24
+ HETATM 23 O11 UNL 1 2.823 2.553 -1.537 1.00 0.00 O
25
+ HETATM 24 H1 UNL 1 -0.658 0.307 1.057 1.00 0.00 H
26
+ HETATM 25 H2 UNL 1 -1.401 -2.031 1.332 1.00 0.00 H
27
+ HETATM 26 H3 UNL 1 -3.901 -1.790 1.112 1.00 0.00 H
28
+ HETATM 27 H4 UNL 1 -4.663 0.526 0.364 1.00 0.00 H
29
+ HETATM 28 H5 UNL 1 -3.195 1.526 -1.349 1.00 0.00 H
30
+ HETATM 29 H6 UNL 1 -3.682 2.520 0.770 1.00 0.00 H
31
+ HETATM 30 H7 UNL 1 -2.163 1.782 1.523 1.00 0.00 H
32
+ HETATM 31 H8 UNL 1 -1.970 -1.591 -1.422 1.00 0.00 H
33
+ HETATM 32 H9 UNL 1 -2.281 -0.336 2.682 1.00 0.00 H
34
+ HETATM 33 H10 UNL 1 -4.929 -1.354 -0.889 1.00 0.00 H
35
+ HETATM 34 H11 UNL 1 -2.265 3.467 -0.742 1.00 0.00 H
36
+ HETATM 35 H12 UNL 1 1.143 -2.396 1.456 1.00 0.00 H
37
+ HETATM 36 H13 UNL 1 0.537 -0.898 2.177 1.00 0.00 H
38
+ HETATM 37 H14 UNL 1 3.074 -1.977 -0.024 1.00 0.00 H
39
+ HETATM 38 H15 UNL 1 2.586 0.259 -2.073 1.00 0.00 H
40
+ HETATM 39 H16 UNL 1 3.698 0.287 0.734 1.00 0.00 H
41
+ HETATM 40 H17 UNL 1 4.599 2.135 -0.513 1.00 0.00 H
42
+ HETATM 41 H18 UNL 1 3.264 2.780 0.458 1.00 0.00 H
43
+ HETATM 42 H19 UNL 1 3.151 -1.841 2.028 1.00 0.00 H
44
+ HETATM 43 H20 UNL 1 2.312 -3.020 -1.846 1.00 0.00 H
45
+ HETATM 44 H21 UNL 1 4.654 -0.303 -2.527 1.00 0.00 H
46
+ HETATM 45 H22 UNL 1 2.058 3.100 -1.228 1.00 0.00 H
47
+ CONECT 1 2 7 11 24
48
+ CONECT 2 3 8 25
49
+ CONECT 3 4 9 26
50
+ CONECT 4 5 10 27
51
+ CONECT 5 6 11 28
52
+ CONECT 6 12 29 30
53
+ CONECT 7 14
54
+ CONECT 8 31
55
+ CONECT 9 32
56
+ CONECT 10 33
57
+ CONECT 12 34
58
+ CONECT 13 14 19 35 36
59
+ CONECT 14 15 20
60
+ CONECT 15 16 21 37
61
+ CONECT 16 17 22 38
62
+ CONECT 17 18 20 39
63
+ CONECT 18 23 40 41
64
+ CONECT 19 42
65
+ CONECT 21 43
66
+ CONECT 22 44
67
+ CONECT 23 45
68
+ END
6jbe/6jbe_ligand.mol2 ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sat Aug 7 21:31:17 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6jbe_ligand
7
+ 24 24 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -6.5730 -32.4350 -14.2450 C.3 1 GLC 0.1854
14
+ 2 C2 -7.9030 -32.2400 -13.5020 C.3 1 GLC 0.1339
15
+ 3 C3 -8.7460 -31.2490 -14.2610 C.3 1 GLC 0.1141
16
+ 4 C4 -7.9350 -29.9620 -14.4390 C.3 1 GLC 0.1119
17
+ 5 C5 -6.6090 -30.1960 -15.1600 C.3 1 GLC 0.1130
18
+ 6 C6 -5.7180 -28.9890 -15.2860 C.3 1 GLC 0.0730
19
+ 7 O1 -6.9180 -33.0500 -15.4890 O.3 1 GLC -0.3649
20
+ 8 O2 -8.6530 -33.4200 -13.4030 O.3 1 GLC -0.3841
21
+ 9 O3 -9.9600 -30.9250 -13.5010 O.3 1 GLC -0.3864
22
+ 10 O4 -8.7300 -28.9860 -15.1620 O.3 1 GLC -0.3865
23
+ 11 O5 -5.8720 -31.2360 -14.4960 O.3 1 GLC -0.3407
24
+ 12 O6 -4.5460 -29.2300 -16.0740 O.3 1 GLC -0.3924
25
+ 13 H1 -5.9244 -33.1019 -13.6581 H 1 GLC 0.0935
26
+ 14 H2 -7.6922 -31.8595 -12.4917 H 1 GLC 0.0671
27
+ 15 H3 -9.0193 -31.6655 -15.2417 H 1 GLC 0.0648
28
+ 16 H4 -7.7106 -29.5599 -13.4400 H 1 GLC 0.0647
29
+ 17 H5 -6.8498 -30.5341 -16.1786 H 1 GLC 0.0647
30
+ 18 H6 -5.4037 -28.6802 -14.2781 H 1 GLC 0.0584
31
+ 19 H7 -6.2935 -28.1775 -15.7553 H 1 GLC 0.0584
32
+ 20 H8 -6.1257 -33.2405 -15.9773 H 1 GLC 0.2126
33
+ 21 H9 -8.1526 -34.0731 -12.9281 H 1 GLC 0.2101
34
+ 22 H10 -10.4692 -30.2811 -13.9792 H 1 GLC 0.2100
35
+ 23 H11 -8.9036 -29.3076 -16.0388 H 1 GLC 0.2100
36
+ 24 H12 -4.0344 -29.9237 -15.6746 H 1 GLC 0.2095
37
+ @<TRIPOS>BOND
38
+ 1 1 2 1
39
+ 2 1 7 1
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+ 3 11 1 1
41
+ 4 3 2 1
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+ 7 3 9 1
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+ 8 5 4 1
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+ 9 4 10 1
47
+ 10 6 5 1
48
+ 11 5 11 1
49
+ 12 12 6 1
50
+ 13 1 13 1
51
+ 14 2 14 1
52
+ 15 3 15 1
53
+ 16 4 16 1
54
+ 17 5 17 1
55
+ 18 6 18 1
56
+ 19 6 19 1
57
+ 20 7 20 1
58
+ 21 8 21 1
59
+ 22 9 22 1
60
+ 23 10 23 1
61
+ 24 12 24 1
62
+ @<TRIPOS>SUBSTRUCTURE
63
+ 1 GLC 1
64
+
6jbe/6jbe_ligand.sdf ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6jbe_ligand
2
+ -I-interpret-
3
+
4
+ 24 24 0 0 0 0 0 0 0 0999 V2000
5
+ -6.5730 -32.4350 -14.2450 C 0 0 0 0 0
6
+ -7.9030 -32.2400 -13.5020 C 0 0 0 0 0
7
+ -8.7460 -31.2490 -14.2610 C 0 0 0 0 0
8
+ -7.9350 -29.9620 -14.4390 C 0 0 0 0 0
9
+ -6.6090 -30.1960 -15.1600 C 0 0 0 0 0
10
+ -5.7180 -28.9890 -15.2860 C 0 0 0 0 0
11
+ -6.9180 -33.0500 -15.4890 O 0 0 0 0 0
12
+ -8.6530 -33.4200 -13.4030 O 0 0 0 0 0
13
+ -9.9600 -30.9250 -13.5010 O 0 0 0 0 0
14
+ -8.7300 -28.9860 -15.1620 O 0 0 0 0 0
15
+ -5.8720 -31.2360 -14.4960 O 0 0 0 0 0
16
+ -4.5460 -29.2300 -16.0740 O 0 0 0 0 0
17
+ -5.9040 -33.0337 -13.6269 H 0 0 0 0 0
18
+ -7.6523 -31.8994 -12.4974 H 0 0 0 0 0
19
+ -9.0251 -31.6776 -15.2236 H 0 0 0 0 0
20
+ -7.6916 -29.5880 -13.4445 H 0 0 0 0 0
21
+ -6.8915 -30.4723 -16.1759 H 0 0 0 0 0
22
+ -5.3903 -28.7152 -14.2831 H 0 0 0 0 0
23
+ -6.2923 -28.2056 -15.7806 H 0 0 0 0 0
24
+ -7.3949 -33.8658 -15.3200 H 0 0 0 0 0
25
+ -8.1473 -34.0799 -12.9231 H 0 0 0 0 0
26
+ -10.4821 -31.7214 -13.3794 H 0 0 0 0 0
27
+ -9.5603 -28.8465 -14.7008 H 0 0 0 0 0
28
+ -4.0205 -28.4278 -16.1176 H 0 0 0 0 0
29
+ 1 2 1 0 0 0
30
+ 1 7 1 0 0 0
31
+ 11 1 1 0 0 0
32
+ 3 2 1 0 0 0
33
+ 2 8 1 0 0 0
34
+ 4 3 1 0 0 0
35
+ 3 9 1 0 0 0
36
+ 5 4 1 0 0 0
37
+ 4 10 1 0 0 0
38
+ 6 5 1 0 0 0
39
+ 5 11 1 0 0 0
40
+ 12 6 1 0 0 0
41
+ 1 13 1 0 0 0
42
+ 2 14 1 0 0 0
43
+ 3 15 1 0 0 0
44
+ 4 16 1 0 0 0
45
+ 5 17 1 0 0 0
46
+ 6 18 1 0 0 0
47
+ 6 19 1 0 0 0
48
+ 7 20 1 0 0 0
49
+ 8 21 1 0 0 0
50
+ 9 22 1 0 0 0
51
+ 10 23 1 0 0 0
52
+ 12 24 1 0 0 0
53
+ M END
54
+ $$$$
6jbe/6jbe_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jbe/6jbe_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jbe/6jbe_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jbe/6jbe_rdkit_ligand.pdb ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6jbe_ligand
2
+ HETATM 1 C1 UNL 1 1.035 1.109 0.209 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 1.568 -0.291 0.360 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 0.814 -1.167 -0.622 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -0.668 -0.989 -0.273 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -1.018 0.434 -0.640 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -1.934 1.081 0.363 1.00 0.00 C
8
+ HETATM 7 O1 UNL 1 2.108 1.944 -0.118 1.00 0.00 O
9
+ HETATM 8 O2 UNL 1 2.933 -0.380 0.228 1.00 0.00 O
10
+ HETATM 9 O3 UNL 1 1.199 -2.490 -0.559 1.00 0.00 O
11
+ HETATM 10 O4 UNL 1 -1.461 -1.913 -0.930 1.00 0.00 O
12
+ HETATM 11 O5 UNL 1 0.101 1.242 -0.797 1.00 0.00 O
13
+ HETATM 12 O6 UNL 1 -3.086 0.322 0.574 1.00 0.00 O
14
+ HETATM 13 H1 UNL 1 0.599 1.488 1.153 1.00 0.00 H
15
+ HETATM 14 H2 UNL 1 1.259 -0.661 1.382 1.00 0.00 H
16
+ HETATM 15 H3 UNL 1 0.945 -0.728 -1.627 1.00 0.00 H
17
+ HETATM 16 H4 UNL 1 -0.787 -1.087 0.833 1.00 0.00 H
18
+ HETATM 17 H5 UNL 1 -1.521 0.387 -1.647 1.00 0.00 H
19
+ HETATM 18 H6 UNL 1 -1.405 1.157 1.320 1.00 0.00 H
20
+ HETATM 19 H7 UNL 1 -2.154 2.099 0.008 1.00 0.00 H
21
+ HETATM 20 H8 UNL 1 1.945 2.477 -0.924 1.00 0.00 H
22
+ HETATM 21 H9 UNL 1 3.326 -0.012 1.081 1.00 0.00 H
23
+ HETATM 22 H10 UNL 1 1.991 -2.542 0.062 1.00 0.00 H
24
+ HETATM 23 H11 UNL 1 -1.990 -2.420 -0.281 1.00 0.00 H
25
+ HETATM 24 H12 UNL 1 -3.801 0.939 0.846 1.00 0.00 H
26
+ CONECT 1 2 7 11 13
27
+ CONECT 2 3 8 14
28
+ CONECT 3 4 9 15
29
+ CONECT 4 5 10 16
30
+ CONECT 5 6 11 17
31
+ CONECT 6 12 18 19
32
+ CONECT 7 20
33
+ CONECT 8 21
34
+ CONECT 9 22
35
+ CONECT 10 23
36
+ CONECT 12 24
37
+ END
6jib/6jib_ligand.mol2 ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:14:30 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6jib_ligand
7
+ 40 43 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C16 -66.5820 31.8750 -21.8770 C.2 1 BQF 0.0654
14
+ 2 C18 -61.7890 28.2470 -29.0530 C.ar 1 BQF 0.0199
15
+ 3 C20 -62.8860 28.2660 -31.1980 C.ar 1 BQF -0.0706
16
+ 4 C21 -61.6400 28.1500 -31.8410 C.ar 1 BQF -0.0684
17
+ 5 C22 -60.4570 28.0550 -31.1100 C.ar 1 BQF -0.0249
18
+ 6 C15 -65.1900 31.1550 -23.8600 C.ar 1 BQF -0.0423
19
+ 7 C13 -62.8750 30.3970 -23.4610 C.ar 1 BQF 0.0525
20
+ 8 C12 -63.0170 30.6040 -22.0650 C.ar 1 BQF -0.0386
21
+ 9 C11 -64.2500 31.0810 -21.5810 C.ar 1 BQF -0.0423
22
+ 10 C9 -61.6280 29.8600 -24.0190 C.2 1 BQF 0.2107
23
+ 11 C3 -61.7800 28.3060 -27.5890 C.2 1 BQF -0.0198
24
+ 12 C4 -63.1330 28.4160 -26.8770 C.3 1 BQF 0.0010
25
+ 13 C2 -60.5920 28.2140 -26.9310 C.2 1 BQF 0.0590
26
+ 14 C1 -65.3160 31.3910 -22.4620 C.ar 1 BQF 0.0142
27
+ 15 C6 -60.4620 28.2860 -25.4540 C.3 1 BQF 0.0680
28
+ 16 C5 -62.9770 28.1780 -25.3750 C.3 1 BQF 0.0447
29
+ 17 O4 -67.6430 31.7370 -22.5200 O.co2 1 BQF -0.5596
30
+ 18 O3 -66.5340 32.3190 -20.7200 O.co2 1 BQF -0.5596
31
+ 19 C14 -63.9380 30.6740 -24.3360 C.ar 1 BQF -0.0386
32
+ 20 O2 -60.5190 30.2770 -23.6320 O.2 1 BQF -0.3833
33
+ 21 N1 -61.7390 28.8430 -24.9120 N.am 1 BQF -0.2615
34
+ 22 C7 -59.3270 28.0620 -27.6360 C.2 1 BQF 0.2640
35
+ 23 O1 -58.2750 27.9860 -27.0310 O.2 1 BQF -0.3785
36
+ 24 O5 -59.3770 28.0210 -29.0110 O.3 1 BQF -0.2130
37
+ 25 C17 -60.5480 28.1190 -29.7150 C.ar 1 BQF 0.1361
38
+ 26 C19 -62.9900 28.3330 -29.7870 C.ar 1 BQF -0.0594
39
+ 27 H1 -63.7885 28.3051 -31.7971 H 1 BQF 0.0539
40
+ 28 H2 -61.5993 28.1342 -32.9241 H 1 BQF 0.0594
41
+ 29 H3 -59.4999 27.9357 -31.6048 H 1 BQF 0.0557
42
+ 30 H4 -66.0171 31.3350 -24.5371 H 1 BQF 0.0662
43
+ 31 H5 -62.1960 30.3999 -21.3872 H 1 BQF 0.0675
44
+ 32 H6 -64.3867 31.2137 -20.5139 H 1 BQF 0.0662
45
+ 33 H7 -63.8209 27.6644 -27.2916 H 1 BQF 0.0446
46
+ 34 H8 -63.5464 29.4219 -27.0416 H 1 BQF 0.0446
47
+ 35 H9 -59.6221 28.9428 -25.1834 H 1 BQF 0.0652
48
+ 36 H10 -60.2880 27.2803 -25.0437 H 1 BQF 0.0652
49
+ 37 H11 -62.9126 27.0980 -25.1767 H 1 BQF 0.0547
50
+ 38 H12 -63.8432 28.5976 -24.8424 H 1 BQF 0.0547
51
+ 39 H13 -63.8015 30.5176 -25.3999 H 1 BQF 0.0675
52
+ 40 H14 -63.9489 28.4452 -29.2940 H 1 BQF 0.0596
53
+ @<TRIPOS>BOND
54
+ 1 14 1 1
55
+ 2 1 17 ar
56
+ 3 1 18 ar
57
+ 4 11 2 1
58
+ 5 2 25 ar
59
+ 6 2 26 ar
60
+ 7 3 4 ar
61
+ 8 26 3 ar
62
+ 9 5 4 ar
63
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64
+ 11 6 14 ar
65
+ 12 19 6 ar
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+ 13 7 8 ar
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+ 14 10 7 1
68
+ 15 7 19 ar
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+ 16 8 9 ar
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+ 18 10 20 2
72
+ 19 21 10 am
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+ 20 11 12 1
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+ 21 13 11 2
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+ 22 12 16 1
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+ 23 15 13 1
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+ 24 13 22 1
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+ 27 22 23 2
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+ 28 22 24 1
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+ 30 3 27 1
84
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+ 35 9 32 1
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+ 36 12 33 1
90
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91
+ 38 15 35 1
92
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93
+ 40 16 37 1
94
+ 41 16 38 1
95
+ 42 19 39 1
96
+ 43 26 40 1
97
+ @<TRIPOS>SUBSTRUCTURE
98
+ 1 BQF 1
99
+
6jib/6jib_ligand.sdf ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6jib_ligand
2
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3
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4
+ 41 44 0 0 0 0 0 0 0 0999 V2000
5
+ -66.5820 31.8750 -21.8770 C 0 0 0 0 0
6
+ -61.7890 28.2470 -29.0530 C 0 0 0 0 0
7
+ -62.8860 28.2660 -31.1980 C 0 0 0 0 0
8
+ -61.6400 28.1500 -31.8410 C 0 0 0 0 0
9
+ -60.4570 28.0550 -31.1100 C 0 0 0 0 0
10
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11
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12
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13
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14
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15
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16
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17
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18
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19
+ -60.4620 28.2860 -25.4540 C 0 0 0 0 0
20
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21
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22
+ -66.5340 32.3190 -20.7200 O 0 0 0 0 0
23
+ -63.9380 30.6740 -24.3360 C 0 0 0 0 0
24
+ -60.5190 30.2770 -23.6320 O 0 0 0 0 0
25
+ -61.7390 28.8430 -24.9120 N 0 0 0 0 0
26
+ -59.3270 28.0620 -27.6360 C 0 0 0 0 0
27
+ -58.2750 27.9860 -27.0310 O 0 0 0 0 0
28
+ -59.3770 28.0210 -29.0110 O 0 0 0 0 0
29
+ -60.5480 28.1190 -29.7150 C 0 0 0 0 0
30
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31
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32
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33
+ -59.4946 27.9350 -31.6075 H 0 0 0 0 0
34
+ -66.0217 31.3360 -24.5409 H 0 0 0 0 0
35
+ -62.1915 30.3987 -21.3834 H 0 0 0 0 0
36
+ -64.3874 31.2145 -20.5080 H 0 0 0 0 0
37
+ -63.8067 27.6621 -27.2842 H 0 0 0 0 0
38
+ -63.5326 29.4178 -27.0345 H 0 0 0 0 0
39
+ -59.6225 28.9239 -25.1778 H 0 0 0 0 0
40
+ -60.2750 27.2948 -25.0409 H 0 0 0 0 0
41
+ -62.9182 27.1081 -25.1750 H 0 0 0 0 0
42
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43
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44
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+ 26 41 1 0 0 0
90
+ M END
91
+ $$$$