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THU-ATOM
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PDBbind_test

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linbc20 commited on
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1 Parent(s): b57a5d2

Add batch 4

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  1. 6dz0/6dz0_ligand.mol2 +114 -0
  2. 6dz0/6dz0_ligand.sdf +100 -0
  3. 6dz0/6dz0_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6dz0/6dz0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6dz0/6dz0_protein_processed_fix.pdb +0 -0
  6. 6dz0/6dz0_rdkit_ligand.pdb +74 -0
  7. 6dz2/6dz2_ligand.mol2 +150 -0
  8. 6dz2/6dz2_ligand.sdf +138 -0
  9. 6dz2/6dz2_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6dz2/6dz2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6dz2/6dz2_protein_processed_fix.pdb +0 -0
  12. 6dz2/6dz2_rdkit_ligand.pdb +101 -0
  13. 6dz3/6dz3_ligand.mol2 +147 -0
  14. 6dz3/6dz3_ligand.sdf +135 -0
  15. 6dz3/6dz3_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6dz3/6dz3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6dz3/6dz3_protein_processed_fix.pdb +0 -0
  18. 6dz3/6dz3_rdkit_ligand.pdb +97 -0
  19. 6e13/6e13_ligand.mol2 +90 -0
  20. 6e13/6e13_ligand.sdf +84 -0
  21. 6e13/6e13_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6e13/6e13_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6e13/6e13_protein_processed_fix.pdb +0 -0
  24. 6e13/6e13_rdkit_ligand.pdb +59 -0
  25. 6e3m/6e3m_ligand.mol2 +71 -0
  26. 6e3m/6e3m_ligand.sdf +65 -0
  27. 6e3m/6e3m_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6e3m/6e3m_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6e3m/6e3m_protein_processed_fix.pdb +0 -0
  30. 6e3m/6e3m_rdkit_ligand.pdb +50 -0
  31. 6e3n/6e3n_ligand.mol2 +73 -0
  32. 6e3n/6e3n_ligand.sdf +65 -0
  33. 6e3n/6e3n_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6e3n/6e3n_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6e3n/6e3n_protein_processed_fix.pdb +0 -0
  36. 6e3n/6e3n_rdkit_ligand.pdb +48 -0
  37. 6e3o/6e3o_ligand.mol2 +79 -0
  38. 6e3o/6e3o_ligand.sdf +71 -0
  39. 6e3o/6e3o_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6e3o/6e3o_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6e3o/6e3o_protein_processed_fix.pdb +0 -0
  42. 6e3o/6e3o_rdkit_ligand.pdb +52 -0
  43. 6e3p/6e3p_ligand.mol2 +78 -0
  44. 6e3p/6e3p_ligand.sdf +68 -0
  45. 6e3p/6e3p_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6e3p/6e3p_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6e3p/6e3p_protein_processed_fix.pdb +0 -0
  48. 6e3p/6e3p_rdkit_ligand.pdb +52 -0
  49. 6e3z/6e3z_ligand.mol2 +108 -0
  50. 6e3z/6e3z_ligand.sdf +96 -0
6dz0/6dz0_ligand.mol2 ADDED
@@ -0,0 +1,114 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:13:06 2021
3
+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 6dz0_ligand
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+ 48 50 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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+ 1 N6 105.4690 64.0280 46.1970 N.pl3 1 OS3 -0.3157
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+ 8 N7 104.5690 61.5100 47.7510 N.pl3 1 OS3 -0.2768
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+ 9 C8 104.6360 60.5210 48.6800 C.2 1 OS3 0.0326
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+ 10 C9 105.7250 60.6880 49.5380 C.2 1 OS3 0.0166
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+ 34 H10 107.4741 61.4996 52.5745 H 1 OS3 0.0840
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+ 35 H11 105.7175 62.5250 54.2895 H 1 OS3 0.0652
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+ 36 H12 106.0245 60.6878 55.6716 H 1 OS3 0.2100
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+ 37 H13 104.0640 59.1095 52.4990 H 1 OS3 0.0818
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+ 46 H22 100.7923 60.4929 57.7974 H 1 OS3 0.0398
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+ 47 H23 99.4335 60.8182 56.6684 H 1 OS3 0.0398
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+ 48 H24 100.2525 64.7843 58.0552 H 1 OS3 0.1228
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+ @<TRIPOS>BOND
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+ 1 1 2 1
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+ 2 2 3 ar
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+ 3 2 6 ar
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+ 4 3 4 ar
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+ 5 4 5 ar
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+ 6 5 7 ar
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 OS3 1
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+
6dz0/6dz0_ligand.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6dz0_ligand
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+ -I-interpret-
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+
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+ 46 48 0 0 0 0 0 0 0 0999 V2000
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+ M END
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+ $$$$
6dz0/6dz0_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6dz0/6dz0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6dz0/6dz0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6dz0/6dz0_rdkit_ligand.pdb ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6dz0_ligand
2
+ HETATM 1 N1 UNL 1 -5.218 2.532 1.776 1.00 0.00 N
3
+ HETATM 2 C1 UNL 1 -4.438 2.069 0.687 1.00 0.00 C
4
+ HETATM 3 N2 UNL 1 -4.037 2.955 -0.238 1.00 0.00 N
5
+ HETATM 4 C2 UNL 1 -3.303 2.571 -1.280 1.00 0.00 C
6
+ HETATM 5 N3 UNL 1 -2.930 1.293 -1.459 1.00 0.00 N
7
+ HETATM 6 C3 UNL 1 -4.061 0.755 0.513 1.00 0.00 C
8
+ HETATM 7 C4 UNL 1 -3.291 0.326 -0.570 1.00 0.00 C
9
+ HETATM 8 N4 UNL 1 -4.314 -0.339 1.266 1.00 0.00 N
10
+ HETATM 9 C5 UNL 1 -3.734 -1.411 0.688 1.00 0.00 C
11
+ HETATM 10 C6 UNL 1 -3.081 -1.028 -0.470 1.00 0.00 C
12
+ HETATM 11 C7 UNL 1 -2.314 -1.880 -1.405 1.00 0.00 C
13
+ HETATM 12 N5 UNL 1 -0.904 -1.820 -1.291 1.00 0.00 N1+
14
+ HETATM 13 C8 UNL 1 -0.314 -1.353 -2.518 1.00 0.00 C
15
+ HETATM 14 C9 UNL 1 0.896 -0.525 -2.188 1.00 0.00 C
16
+ HETATM 15 O1 UNL 1 2.038 -0.991 -2.847 1.00 0.00 O
17
+ HETATM 16 C10 UNL 1 -0.376 -0.969 -0.249 1.00 0.00 C
18
+ HETATM 17 C11 UNL 1 1.034 -0.646 -0.697 1.00 0.00 C
19
+ HETATM 18 C12 UNL 1 1.571 0.627 -0.077 1.00 0.00 C
20
+ HETATM 19 S1 UNL 1 1.742 0.521 1.698 1.00 0.00 S
21
+ HETATM 20 C13 UNL 1 2.971 -0.642 2.270 1.00 0.00 C
22
+ HETATM 21 C14 UNL 1 4.395 -0.266 1.921 1.00 0.00 C
23
+ HETATM 22 C15 UNL 1 4.775 1.073 2.521 1.00 0.00 C
24
+ HETATM 23 C16 UNL 1 6.163 1.343 2.146 1.00 0.00 C
25
+ HETATM 24 C17 UNL 1 7.308 1.576 1.831 1.00 0.00 C
26
+ HETATM 25 H1 UNL 1 -6.250 2.652 1.755 1.00 0.00 H
27
+ HETATM 26 H2 UNL 1 -4.722 2.769 2.660 1.00 0.00 H
28
+ HETATM 27 H3 UNL 1 -2.996 3.307 -2.008 1.00 0.00 H
29
+ HETATM 28 H4 UNL 1 -4.864 -0.377 2.150 1.00 0.00 H
30
+ HETATM 29 H5 UNL 1 -3.762 -2.422 1.057 1.00 0.00 H
31
+ HETATM 30 H6 UNL 1 -2.655 -2.952 -1.265 1.00 0.00 H
32
+ HETATM 31 H7 UNL 1 -2.634 -1.678 -2.478 1.00 0.00 H
33
+ HETATM 32 H8 UNL 1 -0.522 -2.796 -1.080 1.00 0.00 H
34
+ HETATM 33 H9 UNL 1 -1.061 -0.783 -3.124 1.00 0.00 H
35
+ HETATM 34 H10 UNL 1 0.051 -2.246 -3.097 1.00 0.00 H
36
+ HETATM 35 H11 UNL 1 0.695 0.549 -2.481 1.00 0.00 H
37
+ HETATM 36 H12 UNL 1 1.829 -1.925 -3.135 1.00 0.00 H
38
+ HETATM 37 H13 UNL 1 -0.274 -1.540 0.718 1.00 0.00 H
39
+ HETATM 38 H14 UNL 1 -0.927 -0.050 -0.080 1.00 0.00 H
40
+ HETATM 39 H15 UNL 1 1.732 -1.489 -0.505 1.00 0.00 H
41
+ HETATM 40 H16 UNL 1 2.591 0.768 -0.535 1.00 0.00 H
42
+ HETATM 41 H17 UNL 1 0.883 1.451 -0.315 1.00 0.00 H
43
+ HETATM 42 H18 UNL 1 2.808 -1.675 1.845 1.00 0.00 H
44
+ HETATM 43 H19 UNL 1 2.929 -0.788 3.368 1.00 0.00 H
45
+ HETATM 44 H20 UNL 1 5.067 -1.053 2.272 1.00 0.00 H
46
+ HETATM 45 H21 UNL 1 4.455 -0.177 0.824 1.00 0.00 H
47
+ HETATM 46 H22 UNL 1 4.092 1.865 2.109 1.00 0.00 H
48
+ HETATM 47 H23 UNL 1 4.632 1.040 3.612 1.00 0.00 H
49
+ HETATM 48 H24 UNL 1 8.328 1.776 1.552 1.00 0.00 H
50
+ CONECT 1 2 25 26
51
+ CONECT 2 3 3 6
52
+ CONECT 3 4
53
+ CONECT 4 5 5 27
54
+ CONECT 5 7
55
+ CONECT 6 7 7 8
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+ CONECT 7 10
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+ CONECT 8 9 28
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+ CONECT 9 10 10 29
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+ CONECT 10 11
60
+ CONECT 11 12 30 31
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+ CONECT 12 13 16 32
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+ CONECT 13 14 33 34
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+ CONECT 14 15 17 35
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+ CONECT 15 36
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+ CONECT 16 17 37 38
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+ CONECT 17 18 39
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+ CONECT 18 19 40 41
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+ CONECT 19 20
69
+ CONECT 20 21 42 43
70
+ CONECT 21 22 44 45
71
+ CONECT 22 23 46 47
72
+ CONECT 23 24 24 24
73
+ CONECT 24 48
74
+ END
6dz2/6dz2_ligand.mol2 ADDED
@@ -0,0 +1,150 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:13:07 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6dz2_ligand
7
+ 65 69 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O 85.8310 162.4770 179.2490 O.3 1 OS5 -0.3860
14
+ 2 C15 85.1770 161.5950 178.3420 C.3 1 OS5 0.1032
15
+ 3 C14 85.0590 162.3850 177.0580 C.3 1 OS5 -0.0040
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6dz2/6dz2_ligand.sdf ADDED
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+ M END
138
+ $$$$
6dz2/6dz2_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6dz2/6dz2_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6dz2/6dz2_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6dz2/6dz2_rdkit_ligand.pdb ADDED
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1
+ COMPND 6dz2_ligand
2
+ HETATM 1 O1 UNL 1 -1.209 1.117 -2.963 1.00 0.00 O
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+ HETATM 2 C1 UNL 1 -1.966 1.162 -1.825 1.00 0.00 C
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+ HETATM 3 C2 UNL 1 -2.896 -0.061 -1.787 1.00 0.00 C
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+ HETATM 5 C3 UNL 1 -4.633 0.893 -0.550 1.00 0.00 C
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+ HETATM 6 C4 UNL 1 -5.873 0.144 -0.252 1.00 0.00 C
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+ HETATM 7 C5 UNL 1 -6.246 -0.192 1.053 1.00 0.00 C
9
+ HETATM 8 N2 UNL 1 -5.667 0.033 2.247 1.00 0.00 N
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+ HETATM 9 C6 UNL 1 -6.287 -0.428 3.347 1.00 0.00 C
11
+ HETATM 10 N3 UNL 1 -7.445 -1.088 3.214 1.00 0.00 N
12
+ HETATM 11 C7 UNL 1 -8.057 -1.336 2.054 1.00 0.00 C
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+ HETATM 12 N4 UNL 1 -9.276 -2.032 1.935 1.00 0.00 N
14
+ HETATM 13 C8 UNL 1 -7.432 -0.867 0.906 1.00 0.00 C
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+ HETATM 14 N5 UNL 1 -7.745 -0.928 -0.407 1.00 0.00 N
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+ HETATM 15 C9 UNL 1 -6.796 -0.309 -1.145 1.00 0.00 C
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+ HETATM 16 C10 UNL 1 -2.436 0.657 0.382 1.00 0.00 C
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+ HETATM 17 C11 UNL 1 -1.198 0.921 -0.541 1.00 0.00 C
19
+ HETATM 18 C12 UNL 1 -0.512 2.144 -0.043 1.00 0.00 C
20
+ HETATM 19 S1 UNL 1 0.660 2.882 -1.143 1.00 0.00 S
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+ HETATM 23 C16 UNL 1 3.720 -0.494 -1.121 1.00 0.00 C
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+ HETATM 25 N7 UNL 1 4.019 -0.960 0.994 1.00 0.00 N
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+ HETATM 26 N8 UNL 1 5.056 -1.454 0.351 1.00 0.00 N
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+ HETATM 27 C17 UNL 1 4.918 -1.193 -0.954 1.00 0.00 C
29
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30
+ HETATM 29 C19 UNL 1 7.193 -1.116 1.258 1.00 0.00 C
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32
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33
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34
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35
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36
+ HETATM 35 H1 UNL 1 -0.928 1.997 -3.308 1.00 0.00 H
37
+ HETATM 36 H2 UNL 1 -2.549 2.100 -1.746 1.00 0.00 H
38
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39
+ HETATM 38 H4 UNL 1 -3.680 0.009 -2.562 1.00 0.00 H
40
+ HETATM 39 H5 UNL 1 -3.701 -0.848 -0.040 1.00 0.00 H
41
+ HETATM 40 H6 UNL 1 -4.540 1.793 0.102 1.00 0.00 H
42
+ HETATM 41 H7 UNL 1 -4.701 1.289 -1.579 1.00 0.00 H
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+ HETATM 42 H8 UNL 1 -5.848 -0.265 4.342 1.00 0.00 H
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+ HETATM 50 H16 UNL 1 -1.244 2.886 0.387 1.00 0.00 H
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+ HETATM 51 H17 UNL 1 0.077 1.795 0.875 1.00 0.00 H
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+ HETATM 52 H18 UNL 1 2.936 2.606 -1.890 1.00 0.00 H
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+ HETATM 53 H19 UNL 1 2.603 1.712 -0.390 1.00 0.00 H
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+ HETATM 54 H20 UNL 1 1.535 1.079 -3.239 1.00 0.00 H
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+ HETATM 56 H22 UNL 1 3.929 0.699 -2.900 1.00 0.00 H
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+ HETATM 57 H23 UNL 1 3.037 -0.883 -3.113 1.00 0.00 H
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+ HETATM 58 H24 UNL 1 5.591 -1.460 -1.749 1.00 0.00 H
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+ HETATM 59 H25 UNL 1 6.616 -2.880 0.183 1.00 0.00 H
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+ HETATM 60 H26 UNL 1 5.812 -2.698 1.811 1.00 0.00 H
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+ HETATM 61 H27 UNL 1 8.202 -1.207 -0.646 1.00 0.00 H
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+ HETATM 63 H29 UNL 1 9.676 1.599 2.170 1.00 0.00 H
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+ HETATM 64 H30 UNL 1 7.995 0.954 3.826 1.00 0.00 H
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+ HETATM 65 H31 UNL 1 6.371 -0.833 3.208 1.00 0.00 H
67
+ CONECT 1 2 35
68
+ CONECT 2 3 17 36
69
+ CONECT 3 4 37 38
70
+ CONECT 4 5 16 39
71
+ CONECT 5 6 40 41
72
+ CONECT 6 7 15 15
73
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75
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76
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77
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78
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80
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81
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82
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83
+ CONECT 17 18 49
84
+ CONECT 18 19 50 51
85
+ CONECT 19 20
86
+ CONECT 20 21 52 53
87
+ CONECT 21 22 54 55
88
+ CONECT 22 23 56 57
89
+ CONECT 23 24 27 27
90
+ CONECT 24 25 25
91
+ CONECT 25 26
92
+ CONECT 26 27 28
93
+ CONECT 27 58
94
+ CONECT 28 29 59 60
95
+ CONECT 29 30 30 34
96
+ CONECT 30 31 61
97
+ CONECT 31 32 32 62
98
+ CONECT 32 33 63
99
+ CONECT 33 34 34 64
100
+ CONECT 34 65
101
+ END
6dz3/6dz3_ligand.mol2 ADDED
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+ $$$$
6dz3/6dz3_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6dz3/6dz3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6dz3/6dz3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6dz3/6dz3_rdkit_ligand.pdb ADDED
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+ CONECT 24 25 25
90
+ CONECT 25 26
91
+ CONECT 26 27 28
92
+ CONECT 27 55
93
+ CONECT 28 29 56 57
94
+ CONECT 29 31 58 59
95
+ CONECT 30 31 60 61 62
96
+ CONECT 31 63 64
97
+ END
6e13/6e13_ligand.mol2 ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:13:08 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6e13_ligand
7
+ 37 37 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C02 -8.1820 -28.7690 -8.9540 C.2 1 HKS 0.0864
14
+ 2 C04 -9.5520 -28.5580 -9.4880 C.3 1 HKS 0.0361
15
+ 3 C06 -9.8800 -29.0400 -10.9690 C.3 1 HKS 0.0273
16
+ 4 C07 -11.3420 -28.6900 -11.3020 C.ar 1 HKS -0.0610
17
+ 5 C08 -12.3230 -29.6370 -11.0370 C.ar 1 HKS -0.0673
18
+ 6 C09 -13.6530 -29.3400 -11.3150 C.ar 1 HKS 0.0295
19
+ 7 C11 -15.5020 -30.2230 -9.3550 C.3 1 HKS 0.0596
20
+ 8 C12 -16.9640 -30.6330 -9.3410 C.3 1 HKS 0.0393
21
+ 9 C13 -17.8280 -29.9800 -10.4820 C.2 1 HKS 0.0854
22
+ 10 C17 -14.0410 -28.0870 -11.8580 C.ar 1 HKS 0.1200
23
+ 11 C19 -13.0760 -27.1490 -12.1170 C.ar 1 HKS 0.1041
24
+ 12 C21 -11.7220 -27.4420 -11.8420 C.ar 1 HKS -0.0465
25
+ 13 N05 -9.7660 -27.1970 -9.4210 N.4 1 HKS 0.2340
26
+ 14 N16 -17.4910 -30.3110 -8.0290 N.4 1 HKS 0.2334
27
+ 15 O01 -8.0100 -29.5910 -8.0190 O.co2 1 HKS -0.5641
28
+ 16 O03 -7.2250 -28.0960 -9.3930 O.co2 1 HKS -0.5641
29
+ 17 O14 -18.8380 -30.6290 -10.9120 O.co2 1 HKS -0.5642
30
+ 18 O15 -17.5470 -28.8290 -10.9710 O.co2 1 HKS -0.5642
31
+ 19 O18 -15.3910 -27.6900 -12.1780 O.3 1 HKS -0.3449
32
+ 20 O20 -13.5480 -25.9280 -12.6700 O.3 1 HKS -0.3405
33
+ 21 S10 -14.8600 -30.6020 -10.9400 S.3 1 HKS -0.1045
34
+ 22 H1 -10.2527 -29.0773 -8.8177 H 1 HKS 0.1046
35
+ 23 H2 -9.7361 -30.1281 -11.0424 H 1 HKS 0.0477
36
+ 24 H3 -9.2094 -28.5328 -11.6782 H 1 HKS 0.0477
37
+ 25 H4 -12.0542 -30.5995 -10.6170 H 1 HKS 0.0387
38
+ 26 H5 -14.9491 -30.7793 -8.5837 H 1 HKS 0.0473
39
+ 27 H6 -15.4134 -29.1435 -9.1629 H 1 HKS 0.0473
40
+ 28 H7 -17.0123 -31.7231 -9.4797 H 1 HKS 0.1034
41
+ 29 H8 -10.9624 -26.6968 -12.0488 H 1 HKS 0.0397
42
+ 30 H9 -9.5636 -26.8705 -8.4891 H 1 HKS 0.2012
43
+ 31 H10 -10.7280 -26.9966 -9.6456 H 1 HKS 0.2012
44
+ 32 H11 -9.1628 -26.7292 -10.0793 H 1 HKS 0.2012
45
+ 33 H12 -18.4638 -30.5712 -7.9846 H 1 HKS 0.2010
46
+ 34 H13 -17.4002 -29.3207 -7.8642 H 1 HKS 0.2010
47
+ 35 H14 -16.9754 -30.8173 -7.3262 H 1 HKS 0.2010
48
+ 36 H15 -15.9869 -28.3988 -11.9663 H 1 HKS 0.2393
49
+ 37 H16 -14.4927 -25.9677 -12.7621 H 1 HKS 0.2438
50
+ @<TRIPOS>BOND
51
+ 1 2 1 1
52
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53
+ 3 1 16 ar
54
+ 4 3 2 1
55
+ 5 2 13 1
56
+ 6 4 3 1
57
+ 7 5 4 ar
58
+ 8 4 12 ar
59
+ 9 6 5 ar
60
+ 10 6 10 ar
61
+ 11 21 6 1
62
+ 12 7 8 1
63
+ 13 7 21 1
64
+ 14 8 9 1
65
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66
+ 16 9 17 ar
67
+ 17 9 18 ar
68
+ 18 10 11 ar
69
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70
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71
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72
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73
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74
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75
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76
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77
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78
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79
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80
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81
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82
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83
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84
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85
+ 35 14 35 1
86
+ 36 19 36 1
87
+ 37 20 37 1
88
+ @<TRIPOS>SUBSTRUCTURE
89
+ 1 HKS 1
90
+
6e13/6e13_ligand.sdf ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6e13_ligand
2
+ -I-interpret-
3
+
4
+ 39 39 0 0 0 0 0 0 0 0999 V2000
5
+ -8.1820 -28.7690 -8.9540 C 0 0 0 0 0
6
+ -9.5520 -28.5580 -9.4880 C 0 0 0 0 0
7
+ -9.8800 -29.0400 -10.9690 C 0 0 0 0 0
8
+ -11.3420 -28.6900 -11.3020 C 0 0 0 0 0
9
+ -12.3230 -29.6370 -11.0370 C 0 0 0 0 0
10
+ -13.6530 -29.3400 -11.3150 C 0 0 0 0 0
11
+ -15.5020 -30.2230 -9.3550 C 0 0 0 0 0
12
+ -16.9640 -30.6330 -9.3410 C 0 0 0 0 0
13
+ -17.8280 -29.9800 -10.4820 C 0 0 0 0 0
14
+ -14.0410 -28.0870 -11.8580 C 0 0 0 0 0
15
+ -13.0760 -27.1490 -12.1170 C 0 0 0 0 0
16
+ -11.7220 -27.4420 -11.8420 C 0 0 0 0 0
17
+ -9.7660 -27.1970 -9.4210 N 0 3 0 0 0
18
+ -17.4910 -30.3110 -8.0290 N 0 3 0 0 0
19
+ -8.0100 -29.5910 -8.0190 O 0 0 0 0 0
20
+ -7.2250 -28.0960 -9.3930 O 0 0 0 0 0
21
+ -18.8380 -30.6290 -10.9120 O 0 0 0 0 0
22
+ -17.5470 -28.8290 -10.9710 O 0 0 0 0 0
23
+ -15.3910 -27.6900 -12.1780 O 0 0 0 0 0
24
+ -13.5480 -25.9280 -12.6700 O 0 0 0 0 0
25
+ -14.8600 -30.6020 -10.9400 S 0 0 0 0 0
26
+ -10.2034 -29.1871 -8.8814 H 0 0 0 0 0
27
+ -9.7353 -30.1178 -11.0438 H 0 0 0 0 0
28
+ -9.2144 -28.5401 -11.6727 H 0 0 0 0 0
29
+ -12.0527 -30.6048 -10.6147 H 0 0 0 0 0
30
+ -14.9496 -30.7590 -8.5832 H 0 0 0 0 0
31
+ -15.4044 -29.1568 -9.1505 H 0 0 0 0 0
32
+ -17.0232 -31.7027 -9.5418 H 0 0 0 0 0
33
+ -10.9582 -26.6927 -12.0500 H 0 0 0 0 0
34
+ -9.5609 -26.8678 -8.4776 H 0 0 0 0 0
35
+ -9.1551 -26.7248 -10.0875 H 0 0 0 0 0
36
+ -10.7397 -26.9955 -9.6485 H 0 0 0 0 0
37
+ -18.4754 -30.5747 -7.9852 H 0 0 0 0 0
38
+ -16.9685 -30.8238 -7.3188 H 0 0 0 0 0
39
+ -17.3986 -29.3088 -7.8634 H 0 0 0 0 0
40
+ -8.8451 -30.0160 -7.8104 H 0 0 0 0 0
41
+ -16.7631 -28.4818 -10.5391 H 0 0 0 0 0
42
+ -15.3857 -26.7972 -12.5309 H 0 0 0 0 0
43
+ -12.8062 -25.3365 -12.8167 H 0 0 0 0 0
44
+ 2 1 1 0 0 0
45
+ 1 15 1 0 0 0
46
+ 1 16 2 0 0 0
47
+ 3 2 1 0 0 0
48
+ 2 13 1 0 0 0
49
+ 4 3 1 0 0 0
50
+ 5 4 4 0 0 0
51
+ 4 12 4 0 0 0
52
+ 6 5 4 0 0 0
53
+ 6 10 4 0 0 0
54
+ 21 6 1 0 0 0
55
+ 7 8 1 0 0 0
56
+ 7 21 1 0 0 0
57
+ 8 9 1 0 0 0
58
+ 8 14 1 0 0 0
59
+ 9 17 2 0 0 0
60
+ 9 18 1 0 0 0
61
+ 10 11 4 0 0 0
62
+ 10 19 1 0 0 0
63
+ 11 12 4 0 0 0
64
+ 11 20 1 0 0 0
65
+ 2 22 1 0 0 0
66
+ 3 23 1 0 0 0
67
+ 3 24 1 0 0 0
68
+ 5 25 1 0 0 0
69
+ 7 26 1 0 0 0
70
+ 7 27 1 0 0 0
71
+ 8 28 1 0 0 0
72
+ 12 29 1 0 0 0
73
+ 13 30 1 0 0 0
74
+ 13 31 1 0 0 0
75
+ 13 32 1 0 0 0
76
+ 14 33 1 0 0 0
77
+ 14 34 1 0 0 0
78
+ 14 35 1 0 0 0
79
+ 15 36 1 0 0 0
80
+ 18 37 1 0 0 0
81
+ 19 38 1 0 0 0
82
+ 20 39 1 0 0 0
83
+ M END
84
+ $$$$
6e13/6e13_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e13/6e13_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e13/6e13_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e13/6e13_rdkit_ligand.pdb ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6e13_ligand
2
+ HETATM 1 C1 UNL 1 3.714 -0.530 -1.403 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 3.918 -0.691 0.058 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 2.692 -1.174 0.771 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 1.517 -0.317 0.675 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 0.622 -0.521 -0.347 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -0.528 0.226 -0.545 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -2.781 -1.394 -1.688 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -3.788 -1.070 -0.614 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -4.569 0.152 -0.932 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -0.771 1.246 0.362 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 0.107 1.499 1.423 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 1.223 0.713 1.549 1.00 0.00 C
14
+ HETATM 13 N1 UNL 1 4.456 0.518 0.657 1.00 0.00 N1+
15
+ HETATM 14 N2 UNL 1 -3.239 -1.001 0.714 1.00 0.00 N1+
16
+ HETATM 15 O1 UNL 1 3.986 0.682 -2.023 1.00 0.00 O
17
+ HETATM 16 O2 UNL 1 3.298 -1.472 -2.103 1.00 0.00 O
18
+ HETATM 17 O3 UNL 1 -5.049 0.277 -2.105 1.00 0.00 O
19
+ HETATM 18 O4 UNL 1 -4.824 1.177 -0.057 1.00 0.00 O
20
+ HETATM 19 O5 UNL 1 -1.899 2.026 0.213 1.00 0.00 O
21
+ HETATM 20 O6 UNL 1 -0.198 2.543 2.303 1.00 0.00 O
22
+ HETATM 21 S1 UNL 1 -1.623 -0.070 -1.913 1.00 0.00 S
23
+ HETATM 22 H1 UNL 1 4.698 -1.474 0.182 1.00 0.00 H
24
+ HETATM 23 H2 UNL 1 2.485 -2.216 0.418 1.00 0.00 H
25
+ HETATM 24 H3 UNL 1 2.950 -1.289 1.854 1.00 0.00 H
26
+ HETATM 25 H4 UNL 1 0.769 -1.317 -1.089 1.00 0.00 H
27
+ HETATM 26 H5 UNL 1 -3.375 -1.570 -2.631 1.00 0.00 H
28
+ HETATM 27 H6 UNL 1 -2.276 -2.381 -1.473 1.00 0.00 H
29
+ HETATM 28 H7 UNL 1 -4.567 -1.897 -0.576 1.00 0.00 H
30
+ HETATM 29 H8 UNL 1 1.892 0.914 2.366 1.00 0.00 H
31
+ HETATM 30 H9 UNL 1 5.521 0.479 0.688 1.00 0.00 H
32
+ HETATM 31 H10 UNL 1 4.241 1.320 0.022 1.00 0.00 H
33
+ HETATM 32 H11 UNL 1 4.162 0.662 1.631 1.00 0.00 H
34
+ HETATM 33 H12 UNL 1 -3.696 -1.744 1.331 1.00 0.00 H
35
+ HETATM 34 H13 UNL 1 -3.336 -0.069 1.156 1.00 0.00 H
36
+ HETATM 35 H14 UNL 1 -2.214 -1.219 0.620 1.00 0.00 H
37
+ HETATM 36 H15 UNL 1 4.193 0.692 -3.028 1.00 0.00 H
38
+ HETATM 37 H16 UNL 1 -5.443 1.961 -0.250 1.00 0.00 H
39
+ HETATM 38 H17 UNL 1 -1.983 2.868 0.757 1.00 0.00 H
40
+ HETATM 39 H18 UNL 1 -0.285 3.462 1.872 1.00 0.00 H
41
+ CONECT 1 2 15 16 16
42
+ CONECT 2 3 13 22
43
+ CONECT 3 4 23 24
44
+ CONECT 4 5 5 12
45
+ CONECT 5 6 25
46
+ CONECT 6 10 10 21
47
+ CONECT 7 8 21 26 27
48
+ CONECT 8 9 14 28
49
+ CONECT 9 17 17 18
50
+ CONECT 10 11 19
51
+ CONECT 11 12 12 20
52
+ CONECT 12 29
53
+ CONECT 13 30 31 32
54
+ CONECT 14 33 34 35
55
+ CONECT 15 36
56
+ CONECT 18 37
57
+ CONECT 19 38
58
+ CONECT 20 39
59
+ END
6e3m/6e3m_ligand.mol2 ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:13:09 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6e3m_ligand
7
+ 27 28 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 OAA -24.3860 21.6590 18.2320 O.co2 1 HOG -0.5606
14
+ 2 CAM -23.7250 21.6800 17.1710 C.2 1 HOG 0.0630
15
+ 3 OAC -24.2630 22.0300 16.0830 O.co2 1 HOG -0.5606
16
+ 4 CAP -22.3820 21.3120 17.1830 C.ar 1 HOG 0.0111
17
+ 5 CAK -21.9860 20.2970 16.3170 C.ar 1 HOG -0.0391
18
+ 6 CAH -21.4510 21.9460 18.0230 C.ar 1 HOG -0.0474
19
+ 7 CAG -20.1110 21.5560 17.9850 C.ar 1 HOG -0.0574
20
+ 8 CAI -19.7210 20.5360 17.1110 C.ar 1 HOG -0.0509
21
+ 9 CAQ -20.6650 19.8700 16.3070 C.ar 1 HOG -0.0061
22
+ 10 CAR -20.2170 18.9130 15.4000 C.ar 1 HOG 0.0344
23
+ 11 CAJ -20.8000 18.9160 14.1270 C.ar 1 HOG -0.0041
24
+ 12 NAL -19.1770 18.0860 15.6770 N.ar 1 HOG -0.3028
25
+ 13 CAT -18.6660 17.2200 14.7760 C.ar 1 HOG 0.1000
26
+ 14 CAN -17.6000 16.3970 15.2200 C.2 1 HOG 0.0726
27
+ 15 OAD -17.4090 16.2320 16.4350 O.co2 1 HOG -0.5611
28
+ 16 OAB -16.8340 15.7870 14.4500 O.co2 1 HOG -0.5611
29
+ 17 CAS -19.2570 17.2190 13.4890 C.ar 1 HOG 0.1605
30
+ 18 OAF -18.8150 16.3940 12.5270 O.3 1 HOG -0.3248
31
+ 19 CAO -20.3270 18.0490 13.1640 C.ar 1 HOG 0.1416
32
+ 20 OAE -20.8840 18.0110 11.9120 O.3 1 HOG -0.3259
33
+ 21 H1 -22.7086 19.8401 15.6506 H 1 HOG 0.0661
34
+ 22 H2 -21.7712 22.7329 18.6963 H 1 HOG 0.0653
35
+ 23 H3 -19.3813 22.0381 18.6254 H 1 HOG 0.0625
36
+ 24 H4 -18.6759 20.2542 17.0520 H 1 HOG 0.0646
37
+ 25 H5 -21.6154 19.5933 13.9003 H 1 HOG 0.0619
38
+ 26 H6 -17.8995 16.5767 12.3507 H 1 HOG 0.2494
39
+ 27 H7 -21.2164 17.1377 11.7409 H 1 HOG 0.2490
40
+ @<TRIPOS>BOND
41
+ 1 1 2 ar
42
+ 2 2 3 ar
43
+ 3 2 4 1
44
+ 4 4 5 ar
45
+ 5 4 6 ar
46
+ 6 5 9 ar
47
+ 7 6 7 ar
48
+ 8 7 8 ar
49
+ 9 8 9 ar
50
+ 10 9 10 1
51
+ 11 10 11 ar
52
+ 12 10 12 ar
53
+ 13 11 19 ar
54
+ 14 12 13 ar
55
+ 15 13 14 1
56
+ 16 13 17 ar
57
+ 17 14 15 ar
58
+ 18 14 16 ar
59
+ 19 17 18 1
60
+ 20 17 19 ar
61
+ 21 19 20 1
62
+ 22 5 21 1
63
+ 23 6 22 1
64
+ 24 7 23 1
65
+ 25 8 24 1
66
+ 26 11 25 1
67
+ 27 18 26 1
68
+ 28 20 27 1
69
+ @<TRIPOS>SUBSTRUCTURE
70
+ 1 HOG 1
71
+
6e3m/6e3m_ligand.sdf ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6e3m_ligand
2
+ -I-interpret-
3
+
4
+ 29 30 0 0 0 0 0 0 0 0999 V2000
5
+ -24.3860 21.6590 18.2320 O 0 0 0 0 0
6
+ -23.7250 21.6800 17.1710 C 0 0 0 0 0
7
+ -24.2630 22.0300 16.0830 O 0 0 0 0 0
8
+ -22.3820 21.3120 17.1830 C 0 0 0 0 0
9
+ -21.9860 20.2970 16.3170 C 0 0 0 0 0
10
+ -21.4510 21.9460 18.0230 C 0 0 0 0 0
11
+ -20.1110 21.5560 17.9850 C 0 0 0 0 0
12
+ -19.7210 20.5360 17.1110 C 0 0 0 0 0
13
+ -20.6650 19.8700 16.3070 C 0 0 0 0 0
14
+ -20.2170 18.9130 15.4000 C 0 0 0 0 0
15
+ -20.8000 18.9160 14.1270 C 0 0 0 0 0
16
+ -19.1770 18.0860 15.6770 N 0 0 0 0 0
17
+ -18.6660 17.2200 14.7760 C 0 0 0 0 0
18
+ -17.6000 16.3970 15.2200 C 0 0 0 0 0
19
+ -17.4090 16.2320 16.4350 O 0 0 0 0 0
20
+ -16.8340 15.7870 14.4500 O 0 0 0 0 0
21
+ -19.2570 17.2190 13.4890 C 0 0 0 0 0
22
+ -18.8150 16.3940 12.5270 O 0 0 0 0 0
23
+ -20.3270 18.0490 13.1640 C 0 0 0 0 0
24
+ -20.8840 18.0110 11.9120 O 0 0 0 0 0
25
+ -23.6132 21.9871 15.3777 H 0 0 0 0 0
26
+ -22.7126 19.8375 15.6469 H 0 0 0 0 0
27
+ -21.7729 22.7373 18.7000 H 0 0 0 0 0
28
+ -19.3772 22.0408 18.6290 H 0 0 0 0 0
29
+ -18.6702 20.2526 17.0516 H 0 0 0 0 0
30
+ -21.6199 19.5971 13.8991 H 0 0 0 0 0
31
+ -17.0706 15.9859 13.5411 H 0 0 0 0 0
32
+ -19.3295 16.5311 11.7282 H 0 0 0 0 0
33
+ -20.4297 17.3530 11.3807 H 0 0 0 0 0
34
+ 1 2 2 0 0 0
35
+ 2 3 1 0 0 0
36
+ 2 4 1 0 0 0
37
+ 4 5 4 0 0 0
38
+ 4 6 4 0 0 0
39
+ 5 9 4 0 0 0
40
+ 6 7 4 0 0 0
41
+ 7 8 4 0 0 0
42
+ 8 9 4 0 0 0
43
+ 9 10 1 0 0 0
44
+ 10 11 4 0 0 0
45
+ 10 12 4 0 0 0
46
+ 11 19 4 0 0 0
47
+ 12 13 4 0 0 0
48
+ 13 14 1 0 0 0
49
+ 13 17 4 0 0 0
50
+ 14 15 2 0 0 0
51
+ 14 16 1 0 0 0
52
+ 17 18 1 0 0 0
53
+ 17 19 4 0 0 0
54
+ 19 20 1 0 0 0
55
+ 3 21 1 0 0 0
56
+ 5 22 1 0 0 0
57
+ 6 23 1 0 0 0
58
+ 7 24 1 0 0 0
59
+ 8 25 1 0 0 0
60
+ 11 26 1 0 0 0
61
+ 16 27 1 0 0 0
62
+ 18 28 1 0 0 0
63
+ 20 29 1 0 0 0
64
+ M END
65
+ $$$$
6e3m/6e3m_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3m/6e3m_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3m/6e3m_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3m/6e3m_rdkit_ligand.pdb ADDED
@@ -0,0 +1,50 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6e3m_ligand
2
+ HETATM 1 O1 UNL 1 -5.596 -0.002 0.132 1.00 0.00 O
3
+ HETATM 2 C1 UNL 1 -4.438 0.454 0.308 1.00 0.00 C
4
+ HETATM 3 O2 UNL 1 -4.303 1.689 0.910 1.00 0.00 O
5
+ HETATM 4 C2 UNL 1 -3.257 -0.281 -0.102 1.00 0.00 C
6
+ HETATM 5 C3 UNL 1 -2.007 0.259 0.112 1.00 0.00 C
7
+ HETATM 6 C4 UNL 1 -3.417 -1.511 -0.700 1.00 0.00 C
8
+ HETATM 7 C5 UNL 1 -2.300 -2.218 -1.094 1.00 0.00 C
9
+ HETATM 8 C6 UNL 1 -1.064 -1.651 -0.866 1.00 0.00 C
10
+ HETATM 9 C7 UNL 1 -0.882 -0.422 -0.269 1.00 0.00 C
11
+ HETATM 10 C8 UNL 1 0.471 0.097 -0.070 1.00 0.00 C
12
+ HETATM 11 C9 UNL 1 0.756 1.290 0.505 1.00 0.00 C
13
+ HETATM 12 N1 UNL 1 1.532 -0.652 -0.482 1.00 0.00 N
14
+ HETATM 13 C10 UNL 1 2.797 -0.288 -0.355 1.00 0.00 C
15
+ HETATM 14 C11 UNL 1 3.879 -1.158 -0.828 1.00 0.00 C
16
+ HETATM 15 O3 UNL 1 5.077 -0.780 -0.691 1.00 0.00 O
17
+ HETATM 16 O4 UNL 1 3.655 -2.374 -1.416 1.00 0.00 O
18
+ HETATM 17 C12 UNL 1 3.075 0.925 0.230 1.00 0.00 C
19
+ HETATM 18 O5 UNL 1 4.392 1.332 0.375 1.00 0.00 O
20
+ HETATM 19 C13 UNL 1 2.061 1.760 0.682 1.00 0.00 C
21
+ HETATM 20 O6 UNL 1 2.336 2.979 1.270 1.00 0.00 O
22
+ HETATM 21 H1 UNL 1 -5.040 2.376 0.989 1.00 0.00 H
23
+ HETATM 22 H2 UNL 1 -1.927 1.235 0.589 1.00 0.00 H
24
+ HETATM 23 H3 UNL 1 -4.411 -1.935 -0.867 1.00 0.00 H
25
+ HETATM 24 H4 UNL 1 -2.412 -3.201 -1.573 1.00 0.00 H
26
+ HETATM 25 H5 UNL 1 -0.179 -2.205 -1.175 1.00 0.00 H
27
+ HETATM 26 H6 UNL 1 -0.041 1.929 0.852 1.00 0.00 H
28
+ HETATM 27 H7 UNL 1 4.272 -3.162 -1.163 1.00 0.00 H
29
+ HETATM 28 H8 UNL 1 4.898 1.700 -0.423 1.00 0.00 H
30
+ HETATM 29 H9 UNL 1 2.069 3.814 0.728 1.00 0.00 H
31
+ CONECT 1 2 2
32
+ CONECT 2 3 4
33
+ CONECT 3 21
34
+ CONECT 4 5 5 6
35
+ CONECT 5 9 22
36
+ CONECT 6 7 7 23
37
+ CONECT 7 8 24
38
+ CONECT 8 9 9 25
39
+ CONECT 9 10
40
+ CONECT 10 11 11 12
41
+ CONECT 11 19 26
42
+ CONECT 12 13 13
43
+ CONECT 13 14 17
44
+ CONECT 14 15 15 16
45
+ CONECT 16 27
46
+ CONECT 17 18 19 19
47
+ CONECT 18 28
48
+ CONECT 19 20
49
+ CONECT 20 29
50
+ END
6e3n/6e3n_ligand.mol2 ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:13:09 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6e3n_ligand
7
+ 28 29 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 OAB -16.9800 15.5750 133.8560 O.co2 1 HNS -0.5468
14
+ 2 CAL -17.9440 15.7400 134.6300 C.2 1 HNS 0.1159
15
+ 3 OAD -17.8360 15.3260 135.8200 O.co2 1 HNS -0.5468
16
+ 4 CAQ -19.1130 16.3720 134.1660 C.2 1 HNS 0.1350
17
+ 5 NAK -20.1110 16.6720 135.1140 N.2 1 HNS -0.2633
18
+ 6 CAO -19.3490 16.7260 132.8110 C.3 1 HNS 0.1956
19
+ 7 OAE -18.4000 16.4410 131.8580 O.3 1 HNS -0.3506
20
+ 8 CAR -20.5510 17.3660 132.4070 C.2 1 HNS 0.1532
21
+ 9 OAC -20.8030 17.6950 131.2390 O.2 1 HNS -0.3998
22
+ 10 CAJ -21.5120 17.6430 133.3760 C.2 1 HNS 0.0040
23
+ 11 CAN -21.3070 17.2970 134.7190 C.2 1 HNS 0.0466
24
+ 12 CAP -22.2960 17.5800 135.6630 C.ar 1 HNS 0.0055
25
+ 13 CAI -22.0570 18.5430 136.6480 C.ar 1 HNS -0.0542
26
+ 14 CAG -23.0320 18.8660 137.6010 C.ar 1 HNS -0.0642
27
+ 15 CAF -24.2530 18.2040 137.5770 C.ar 1 HNS -0.0650
28
+ 16 CAH -24.4800 17.2380 136.5980 C.ar 1 HNS -0.0555
29
+ 17 CAM -23.5240 16.9220 135.6370 C.ar 1 HNS -0.0305
30
+ 18 CAA -23.8540 15.9480 134.6920 C.3 1 HNS -0.0276
31
+ 19 H1 -18.8861 17.7076 132.9902 H 1 HNS 0.1125
32
+ 20 H2 -18.2513 15.5031 131.8314 H 1 HNS 0.2187
33
+ 21 H3 -22.4383 18.1366 133.0857 H 1 HNS 0.0554
34
+ 22 H4 -21.0990 19.0495 136.6749 H 1 HNS 0.0635
35
+ 23 H5 -22.8355 19.6250 138.3496 H 1 HNS 0.0571
36
+ 24 H6 -25.0183 18.4353 138.3091 H 1 HNS 0.0628
37
+ 25 H7 -25.4304 16.7168 136.5847 H 1 HNS 0.0565
38
+ 26 H8 -23.0088 15.8047 134.0027 H 1 HNS 0.0406
39
+ 27 H9 -24.7388 16.2724 134.1247 H 1 HNS 0.0406
40
+ 28 H10 -24.0742 14.9998 135.2042 H 1 HNS 0.0406
41
+ @<TRIPOS>BOND
42
+ 1 1 2 ar
43
+ 2 2 3 ar
44
+ 3 2 4 1
45
+ 4 4 5 2
46
+ 5 4 6 1
47
+ 6 5 11 1
48
+ 7 6 7 1
49
+ 8 6 8 1
50
+ 9 8 9 2
51
+ 10 8 10 1
52
+ 11 10 11 2
53
+ 12 11 12 1
54
+ 13 12 13 ar
55
+ 14 12 17 ar
56
+ 15 13 14 ar
57
+ 16 14 15 ar
58
+ 17 15 16 ar
59
+ 18 16 17 ar
60
+ 19 17 18 1
61
+ 20 6 19 1
62
+ 21 7 20 1
63
+ 22 10 21 1
64
+ 23 13 22 1
65
+ 24 14 23 1
66
+ 25 15 24 1
67
+ 26 16 25 1
68
+ 27 18 26 1
69
+ 28 18 27 1
70
+ 29 18 28 1
71
+ @<TRIPOS>SUBSTRUCTURE
72
+ 1 HNS 1
73
+
6e3n/6e3n_ligand.sdf ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6e3n_ligand
2
+ -I-interpret-
3
+
4
+ 29 30 0 0 0 0 0 0 0 0999 V2000
5
+ -16.9800 15.5750 133.8560 O 0 0 0 0 0
6
+ -17.9440 15.7400 134.6300 C 0 0 0 0 0
7
+ -17.8360 15.3260 135.8200 O 0 0 0 0 0
8
+ -19.1130 16.3720 134.1660 C 0 0 0 0 0
9
+ -20.1110 16.6720 135.1140 N 0 0 0 0 0
10
+ -19.3490 16.7260 132.8110 C 0 0 0 0 0
11
+ -18.4000 16.4410 131.8580 O 0 0 0 0 0
12
+ -20.5510 17.3660 132.4070 C 0 0 0 0 0
13
+ -20.8030 17.6950 131.2390 O 0 0 0 0 0
14
+ -21.5120 17.6430 133.3760 C 0 0 0 0 0
15
+ -21.3070 17.2970 134.7190 C 0 0 0 0 0
16
+ -22.2960 17.5800 135.6630 C 0 0 0 0 0
17
+ -22.0570 18.5430 136.6480 C 0 0 0 0 0
18
+ -23.0320 18.8660 137.6010 C 0 0 0 0 0
19
+ -24.2530 18.2040 137.5770 C 0 0 0 0 0
20
+ -24.4800 17.2380 136.5980 C 0 0 0 0 0
21
+ -23.5240 16.9220 135.6370 C 0 0 0 0 0
22
+ -23.8540 15.9480 134.6920 C 0 0 0 0 0
23
+ -18.6456 15.5176 136.2990 H 0 0 0 0 0
24
+ -19.7722 16.9738 133.7844 H 0 0 0 0 0
25
+ -17.6486 16.0125 132.2744 H 0 0 0 0 0
26
+ -22.4391 18.1371 133.0854 H 0 0 0 0 0
27
+ -21.0937 19.0523 136.6751 H 0 0 0 0 0
28
+ -22.8344 19.6292 138.3537 H 0 0 0 0 0
29
+ -25.0225 18.4366 138.3131 H 0 0 0 0 0
30
+ -25.4357 16.7139 136.5846 H 0 0 0 0 0
31
+ -23.8039 16.3811 133.6930 H 0 0 0 0 0
32
+ -23.1502 15.1189 134.7657 H 0 0 0 0 0
33
+ -24.8645 15.5865 134.8824 H 0 0 0 0 0
34
+ 1 2 2 0 0 0
35
+ 2 3 1 0 0 0
36
+ 2 4 1 0 0 0
37
+ 4 5 2 0 0 0
38
+ 4 6 1 0 0 0
39
+ 5 11 1 0 0 0
40
+ 6 7 1 0 0 0
41
+ 6 8 1 0 0 0
42
+ 8 9 2 0 0 0
43
+ 8 10 1 0 0 0
44
+ 10 11 2 0 0 0
45
+ 11 12 1 0 0 0
46
+ 12 13 4 0 0 0
47
+ 12 17 4 0 0 0
48
+ 13 14 4 0 0 0
49
+ 14 15 4 0 0 0
50
+ 15 16 4 0 0 0
51
+ 16 17 4 0 0 0
52
+ 17 18 1 0 0 0
53
+ 3 19 1 0 0 0
54
+ 6 20 1 0 0 0
55
+ 7 21 1 0 0 0
56
+ 10 22 1 0 0 0
57
+ 13 23 1 0 0 0
58
+ 14 24 1 0 0 0
59
+ 15 25 1 0 0 0
60
+ 16 26 1 0 0 0
61
+ 18 27 1 0 0 0
62
+ 18 28 1 0 0 0
63
+ 18 29 1 0 0 0
64
+ M END
65
+ $$$$
6e3n/6e3n_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3n/6e3n_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3n/6e3n_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3n/6e3n_rdkit_ligand.pdb ADDED
@@ -0,0 +1,48 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6e3n_ligand
2
+ HETATM 1 O1 UNL 1 -4.547 -1.466 0.064 1.00 0.00 O
3
+ HETATM 2 C1 UNL 1 -3.309 -1.633 -0.063 1.00 0.00 C
4
+ HETATM 3 O2 UNL 1 -2.847 -2.931 -0.232 1.00 0.00 O
5
+ HETATM 4 C2 UNL 1 -2.369 -0.497 -0.036 1.00 0.00 C
6
+ HETATM 5 N1 UNL 1 -1.134 -0.688 -0.165 1.00 0.00 N
7
+ HETATM 6 C3 UNL 1 -2.938 0.843 0.145 1.00 0.00 C
8
+ HETATM 7 O3 UNL 1 -3.889 1.057 -0.861 1.00 0.00 O
9
+ HETATM 8 C4 UNL 1 -1.919 1.903 0.168 1.00 0.00 C
10
+ HETATM 9 O4 UNL 1 -2.267 3.131 0.335 1.00 0.00 O
11
+ HETATM 10 C5 UNL 1 -0.511 1.580 0.002 1.00 0.00 C
12
+ HETATM 11 C6 UNL 1 -0.112 0.349 -0.155 1.00 0.00 C
13
+ HETATM 12 C7 UNL 1 1.267 -0.133 -0.224 1.00 0.00 C
14
+ HETATM 13 C8 UNL 1 1.431 -1.416 -0.793 1.00 0.00 C
15
+ HETATM 14 C9 UNL 1 2.658 -2.011 -0.883 1.00 0.00 C
16
+ HETATM 15 C10 UNL 1 3.773 -1.364 -0.415 1.00 0.00 C
17
+ HETATM 16 C11 UNL 1 3.610 -0.135 0.131 1.00 0.00 C
18
+ HETATM 17 C12 UNL 1 2.372 0.511 0.245 1.00 0.00 C
19
+ HETATM 18 C13 UNL 1 2.316 1.821 0.931 1.00 0.00 C
20
+ HETATM 19 H1 UNL 1 -3.302 -3.702 0.232 1.00 0.00 H
21
+ HETATM 20 H2 UNL 1 -3.456 0.817 1.157 1.00 0.00 H
22
+ HETATM 21 H3 UNL 1 -4.637 1.554 -0.469 1.00 0.00 H
23
+ HETATM 22 H4 UNL 1 0.193 2.395 -0.039 1.00 0.00 H
24
+ HETATM 23 H5 UNL 1 0.558 -1.934 -1.170 1.00 0.00 H
25
+ HETATM 24 H6 UNL 1 2.730 -2.999 -1.330 1.00 0.00 H
26
+ HETATM 25 H7 UNL 1 4.748 -1.860 -0.498 1.00 0.00 H
27
+ HETATM 26 H8 UNL 1 4.469 0.401 0.509 1.00 0.00 H
28
+ HETATM 27 H9 UNL 1 3.271 1.913 1.549 1.00 0.00 H
29
+ HETATM 28 H10 UNL 1 2.366 2.648 0.229 1.00 0.00 H
30
+ HETATM 29 H11 UNL 1 1.475 1.842 1.639 1.00 0.00 H
31
+ CONECT 1 2 2
32
+ CONECT 2 3 4
33
+ CONECT 3 19
34
+ CONECT 4 5 5 6
35
+ CONECT 5 11
36
+ CONECT 6 7 8 20
37
+ CONECT 7 21
38
+ CONECT 8 9 9 10
39
+ CONECT 10 11 11 22
40
+ CONECT 11 12
41
+ CONECT 12 13 13 17
42
+ CONECT 13 14 23
43
+ CONECT 14 15 15 24
44
+ CONECT 15 16 25
45
+ CONECT 16 17 17 26
46
+ CONECT 17 18
47
+ CONECT 18 27 28 29
48
+ END
6e3o/6e3o_ligand.mol2 ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:13:09 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6e3o_ligand
7
+ 31 32 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 OAB -17.2200 15.4690 133.7750 O.co2 1 HNY -0.5468
14
+ 2 CAM -18.0970 15.7370 134.6200 C.2 1 HNY 0.1159
15
+ 3 OAD -17.9660 15.3490 135.8170 O.co2 1 HNY -0.5468
16
+ 4 CAR -19.1970 16.4970 134.2370 C.2 1 HNY 0.1350
17
+ 5 NAL -20.0260 16.9290 135.2610 N.2 1 HNY -0.2633
18
+ 6 CAP -19.4950 16.8490 132.9070 C.3 1 HNY 0.1956
19
+ 7 OAE -18.6830 16.4290 131.8830 O.3 1 HNY -0.3506
20
+ 8 CAS -20.6150 17.6270 132.5980 C.2 1 HNY 0.1532
21
+ 9 OAC -20.9240 17.9500 131.4420 O.2 1 HNY -0.3998
22
+ 10 CAJ -21.4170 18.0420 133.6530 C.2 1 HNY 0.0040
23
+ 11 CAO -21.1340 17.6800 134.9710 C.2 1 HNY 0.0466
24
+ 12 CAQ -21.9460 18.0900 136.0190 C.ar 1 HNY 0.0058
25
+ 13 CAI -21.3480 18.8490 137.0350 C.ar 1 HNY -0.0542
26
+ 14 CAG -22.1120 19.3110 138.1090 C.ar 1 HNY -0.0642
27
+ 15 CAF -23.4770 19.0060 138.1720 C.ar 1 HNY -0.0650
28
+ 16 CAH -24.0730 18.2430 137.1640 C.ar 1 HNY -0.0552
29
+ 17 CAN -23.3220 17.7590 136.0840 C.ar 1 HNY -0.0277
30
+ 18 CAK -24.0030 17.0270 135.1200 C.3 1 HNY -0.0185
31
+ 19 CAA -23.2830 15.6880 134.8350 C.3 1 HNY -0.0544
32
+ 20 H1 -18.8907 17.7614 133.0184 H 1 HNY 0.1125
33
+ 21 H2 -18.6594 15.4794 131.8682 H 1 HNY 0.2187
34
+ 22 H3 -22.2868 18.6642 133.4473 H 1 HNY 0.0554
35
+ 23 H4 -20.2895 19.0779 136.9868 H 1 HNY 0.0635
36
+ 24 H5 -21.6500 19.9033 138.8906 H 1 HNY 0.0571
37
+ 25 H6 -24.0729 19.3624 139.0044 H 1 HNY 0.0628
38
+ 26 H7 -25.1329 18.0220 137.2183 H 1 HNY 0.0566
39
+ 27 H8 -24.0537 17.6138 134.1910 H 1 HNY 0.0439
40
+ 28 H9 -25.0220 16.8191 135.4784 H 1 HNY 0.0439
41
+ 29 H10 -23.8403 15.1276 134.0699 H 1 HNY 0.0254
42
+ 30 H11 -23.2325 15.0947 135.7599 H 1 HNY 0.0254
43
+ 31 H12 -22.2642 15.8894 134.4724 H 1 HNY 0.0254
44
+ @<TRIPOS>BOND
45
+ 1 1 2 ar
46
+ 2 2 3 ar
47
+ 3 2 4 1
48
+ 4 4 5 2
49
+ 5 4 6 1
50
+ 6 5 11 1
51
+ 7 6 7 1
52
+ 8 6 8 1
53
+ 9 8 9 2
54
+ 10 8 10 1
55
+ 11 10 11 2
56
+ 12 11 12 1
57
+ 13 12 13 ar
58
+ 14 12 17 ar
59
+ 15 13 14 ar
60
+ 16 14 15 ar
61
+ 17 15 16 ar
62
+ 18 16 17 ar
63
+ 19 17 18 1
64
+ 20 18 19 1
65
+ 21 6 20 1
66
+ 22 7 21 1
67
+ 23 10 22 1
68
+ 24 13 23 1
69
+ 25 14 24 1
70
+ 26 15 25 1
71
+ 27 16 26 1
72
+ 28 18 27 1
73
+ 29 18 28 1
74
+ 30 19 29 1
75
+ 31 19 30 1
76
+ 32 19 31 1
77
+ @<TRIPOS>SUBSTRUCTURE
78
+ 1 HNY 1
79
+
6e3o/6e3o_ligand.sdf ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6e3o_ligand
2
+ -I-interpret-
3
+
4
+ 32 33 0 0 0 0 0 0 0 0999 V2000
5
+ -17.2200 15.4690 133.7750 O 0 0 0 0 0
6
+ -18.0970 15.7370 134.6200 C 0 0 0 0 0
7
+ -17.9660 15.3490 135.8170 O 0 0 0 0 0
8
+ -19.1970 16.4970 134.2370 C 0 0 0 0 0
9
+ -20.0260 16.9290 135.2610 N 0 0 0 0 0
10
+ -19.4950 16.8490 132.9070 C 0 0 0 0 0
11
+ -18.6830 16.4290 131.8830 O 0 0 0 0 0
12
+ -20.6150 17.6270 132.5980 C 0 0 0 0 0
13
+ -20.9240 17.9500 131.4420 O 0 0 0 0 0
14
+ -21.4170 18.0420 133.6530 C 0 0 0 0 0
15
+ -21.1340 17.6800 134.9710 C 0 0 0 0 0
16
+ -21.9460 18.0900 136.0190 C 0 0 0 0 0
17
+ -21.3480 18.8490 137.0350 C 0 0 0 0 0
18
+ -22.1120 19.3110 138.1090 C 0 0 0 0 0
19
+ -23.4770 19.0060 138.1720 C 0 0 0 0 0
20
+ -24.0730 18.2430 137.1640 C 0 0 0 0 0
21
+ -23.3220 17.7590 136.0840 C 0 0 0 0 0
22
+ -24.0030 17.0270 135.1200 C 0 0 0 0 0
23
+ -23.2830 15.6880 134.8350 C 0 0 0 0 0
24
+ -18.7240 15.6376 136.3305 H 0 0 0 0 0
25
+ -19.6045 16.8303 133.9913 H 0 0 0 0 0
26
+ -17.9605 15.9087 132.2419 H 0 0 0 0 0
27
+ -22.2875 18.6648 133.4471 H 0 0 0 0 0
28
+ -20.2837 19.0792 136.9865 H 0 0 0 0 0
29
+ -21.6475 19.9066 138.8949 H 0 0 0 0 0
30
+ -24.0762 19.3644 139.0090 H 0 0 0 0 0
31
+ -25.1387 18.0208 137.2186 H 0 0 0 0 0
32
+ -24.0401 17.6086 134.1989 H 0 0 0 0 0
33
+ -25.0077 16.8145 135.4854 H 0 0 0 0 0
34
+ -22.2737 15.8889 134.4759 H 0 0 0 0 0
35
+ -23.2336 15.1011 135.7522 H 0 0 0 0 0
36
+ -23.8362 15.1337 134.0768 H 0 0 0 0 0
37
+ 1 2 2 0 0 0
38
+ 2 3 1 0 0 0
39
+ 2 4 1 0 0 0
40
+ 4 5 2 0 0 0
41
+ 4 6 1 0 0 0
42
+ 5 11 1 0 0 0
43
+ 6 7 1 0 0 0
44
+ 6 8 1 0 0 0
45
+ 8 9 2 0 0 0
46
+ 8 10 1 0 0 0
47
+ 10 11 2 0 0 0
48
+ 11 12 1 0 0 0
49
+ 12 13 4 0 0 0
50
+ 12 17 4 0 0 0
51
+ 13 14 4 0 0 0
52
+ 14 15 4 0 0 0
53
+ 15 16 4 0 0 0
54
+ 16 17 4 0 0 0
55
+ 17 18 1 0 0 0
56
+ 18 19 1 0 0 0
57
+ 3 20 1 0 0 0
58
+ 6 21 1 0 0 0
59
+ 7 22 1 0 0 0
60
+ 10 23 1 0 0 0
61
+ 13 24 1 0 0 0
62
+ 14 25 1 0 0 0
63
+ 15 26 1 0 0 0
64
+ 16 27 1 0 0 0
65
+ 18 28 1 0 0 0
66
+ 18 29 1 0 0 0
67
+ 19 30 1 0 0 0
68
+ 19 31 1 0 0 0
69
+ 19 32 1 0 0 0
70
+ M END
71
+ $$$$
6e3o/6e3o_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3o/6e3o_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3o/6e3o_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3o/6e3o_rdkit_ligand.pdb ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6e3o_ligand
2
+ HETATM 1 O1 UNL 1 4.232 -1.597 1.185 1.00 0.00 O
3
+ HETATM 2 C1 UNL 1 2.996 -1.393 1.179 1.00 0.00 C
4
+ HETATM 3 O2 UNL 1 2.247 -2.007 2.181 1.00 0.00 O
5
+ HETATM 4 C2 UNL 1 2.404 -0.551 0.158 1.00 0.00 C
6
+ HETATM 5 N1 UNL 1 1.136 -0.345 0.155 1.00 0.00 N
7
+ HETATM 6 C3 UNL 1 3.300 0.049 -0.858 1.00 0.00 C
8
+ HETATM 7 O3 UNL 1 3.995 -0.953 -1.573 1.00 0.00 O
9
+ HETATM 8 C4 UNL 1 2.556 0.875 -1.824 1.00 0.00 C
10
+ HETATM 9 O4 UNL 1 3.219 1.439 -2.739 1.00 0.00 O
11
+ HETATM 10 C5 UNL 1 1.095 1.027 -1.711 1.00 0.00 C
12
+ HETATM 11 C6 UNL 1 0.407 0.436 -0.752 1.00 0.00 C
13
+ HETATM 12 C7 UNL 1 -1.034 0.625 -0.693 1.00 0.00 C
14
+ HETATM 13 C8 UNL 1 -1.762 1.389 -1.572 1.00 0.00 C
15
+ HETATM 14 C9 UNL 1 -3.143 1.557 -1.494 1.00 0.00 C
16
+ HETATM 15 C10 UNL 1 -3.828 0.930 -0.490 1.00 0.00 C
17
+ HETATM 16 C11 UNL 1 -3.156 0.152 0.421 1.00 0.00 C
18
+ HETATM 17 C12 UNL 1 -1.773 -0.000 0.323 1.00 0.00 C
19
+ HETATM 18 C13 UNL 1 -1.038 -0.837 1.295 1.00 0.00 C
20
+ HETATM 19 C14 UNL 1 -2.071 -1.385 2.293 1.00 0.00 C
21
+ HETATM 20 H1 UNL 1 2.593 -2.035 3.145 1.00 0.00 H
22
+ HETATM 21 H2 UNL 1 4.110 0.668 -0.372 1.00 0.00 H
23
+ HETATM 22 H3 UNL 1 4.102 -0.641 -2.505 1.00 0.00 H
24
+ HETATM 23 H4 UNL 1 0.670 1.657 -2.478 1.00 0.00 H
25
+ HETATM 24 H5 UNL 1 -1.226 1.896 -2.380 1.00 0.00 H
26
+ HETATM 25 H6 UNL 1 -3.626 2.179 -2.235 1.00 0.00 H
27
+ HETATM 26 H7 UNL 1 -4.898 1.029 -0.388 1.00 0.00 H
28
+ HETATM 27 H8 UNL 1 -3.706 -0.354 1.231 1.00 0.00 H
29
+ HETATM 28 H9 UNL 1 -0.575 -1.742 0.852 1.00 0.00 H
30
+ HETATM 29 H10 UNL 1 -0.341 -0.246 1.942 1.00 0.00 H
31
+ HETATM 30 H11 UNL 1 -2.554 -0.572 2.867 1.00 0.00 H
32
+ HETATM 31 H12 UNL 1 -1.533 -2.034 3.038 1.00 0.00 H
33
+ HETATM 32 H13 UNL 1 -2.797 -2.057 1.797 1.00 0.00 H
34
+ CONECT 1 2 2
35
+ CONECT 2 3 4
36
+ CONECT 3 20
37
+ CONECT 4 5 5 6
38
+ CONECT 5 11
39
+ CONECT 6 7 8 21
40
+ CONECT 7 22
41
+ CONECT 8 9 9 10
42
+ CONECT 10 11 11 23
43
+ CONECT 11 12
44
+ CONECT 12 13 13 17
45
+ CONECT 13 14 24
46
+ CONECT 14 15 15 25
47
+ CONECT 15 16 26
48
+ CONECT 16 17 17 27
49
+ CONECT 17 18
50
+ CONECT 18 19 28 29
51
+ CONECT 19 30 31 32
52
+ END
6e3p/6e3p_ligand.mol2 ADDED
@@ -0,0 +1,78 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:17:10 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6e3p_ligand
7
+ 30 32 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 OAA -17.9740 16.0300 137.4280 O.co2 1 HO1 -0.5469
14
+ 2 CAO -18.1250 16.2410 136.1990 C.2 1 HO1 0.1158
15
+ 3 OAC -17.4020 15.6150 135.3890 O.co2 1 HO1 -0.5469
16
+ 4 CAU -19.1560 17.0690 135.7270 C.2 1 HO1 0.1351
17
+ 5 NAN -19.8800 17.8220 136.6720 N.2 1 HO1 -0.2621
18
+ 6 CAS -19.5190 17.1500 134.3540 C.3 1 HO1 0.1963
19
+ 7 OAD -18.8390 16.4180 133.3930 O.3 1 HO1 -0.3505
20
+ 8 CAV -20.5920 17.9570 133.9470 C.2 1 HO1 0.1562
21
+ 9 OAB -20.9620 18.0610 132.7710 O.2 1 HO1 -0.3977
22
+ 10 CAI -21.2760 18.6880 134.9100 C.2 1 HO1 0.0081
23
+ 11 CAR -20.9470 18.6480 136.2740 C.2 1 HO1 0.0518
24
+ 12 CAP -21.6830 19.4190 137.2010 C.ar 1 HO1 0.0077
25
+ 13 CAH -22.8530 20.0750 136.7800 C.ar 1 HO1 -0.0303
26
+ 14 CAF -21.3100 19.5800 138.5450 C.ar 1 HO1 -0.0449
27
+ 15 CAE -22.0990 20.3670 139.3980 C.ar 1 HO1 -0.0531
28
+ 16 CAG -23.2620 21.0070 138.9510 C.ar 1 HO1 -0.0410
29
+ 17 CAQ -23.6580 20.8690 137.6150 C.ar 1 HO1 0.0445
30
+ 18 CAT -24.7810 21.4480 137.0880 C.2 1 HO1 0.1866
31
+ 19 NAM -25.1930 21.3580 135.8070 N.2 1 HO1 -0.2071
32
+ 20 NAK -26.2620 22.0020 135.6620 N.2 1 HO1 -0.1385
33
+ 21 NAJ -26.5890 22.5160 136.7730 N.2 1 HO1 -0.0637
34
+ 22 NAL -25.6910 22.1910 137.7130 N.pl3 1 HO1 -0.1507
35
+ 23 H1 -18.8225 17.9906 134.2187 H 1 HO1 0.1126
36
+ 24 H2 -18.9160 15.4916 133.5889 H 1 HO1 0.2188
37
+ 25 H3 -22.1041 19.3201 134.5927 H 1 HO1 0.0588
38
+ 26 H4 -23.1537 19.9611 135.7448 H 1 HO1 0.0700
39
+ 27 H5 -20.4155 19.0980 138.9225 H 1 HO1 0.0682
40
+ 28 H6 -21.7996 20.4830 140.4333 H 1 HO1 0.0635
41
+ 29 H7 -23.8521 21.6057 139.6354 H 1 HO1 0.0686
42
+ 30 H8 -25.7026 22.4592 138.7074 H 1 HO1 0.2707
43
+ @<TRIPOS>BOND
44
+ 1 1 2 ar
45
+ 2 2 3 ar
46
+ 3 2 4 1
47
+ 4 4 5 2
48
+ 5 4 6 1
49
+ 6 5 11 1
50
+ 7 6 7 1
51
+ 8 6 8 1
52
+ 9 8 9 2
53
+ 10 8 10 1
54
+ 11 10 11 2
55
+ 12 11 12 1
56
+ 13 12 13 ar
57
+ 14 12 14 ar
58
+ 15 13 17 ar
59
+ 16 14 15 ar
60
+ 17 15 16 ar
61
+ 18 16 17 ar
62
+ 19 17 18 1
63
+ 20 18 19 2
64
+ 21 18 22 1
65
+ 22 19 20 1
66
+ 23 20 21 2
67
+ 24 21 22 1
68
+ 25 6 23 1
69
+ 26 7 24 1
70
+ 27 10 25 1
71
+ 28 13 26 1
72
+ 29 14 27 1
73
+ 30 15 28 1
74
+ 31 16 29 1
75
+ 32 22 30 1
76
+ @<TRIPOS>SUBSTRUCTURE
77
+ 1 HO1 1
78
+
6e3p/6e3p_ligand.sdf ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6e3p_ligand
2
+ -I-interpret-
3
+
4
+ 30 32 0 0 0 0 0 0 0 0999 V2000
5
+ -17.9740 16.0300 137.4280 O 0 0 0 0 0
6
+ -18.1250 16.2410 136.1990 C 0 0 0 0 0
7
+ -17.4020 15.6150 135.3890 O 0 0 0 0 0
8
+ -19.1560 17.0690 135.7270 C 0 0 0 0 0
9
+ -19.8800 17.8220 136.6720 N 0 0 0 0 0
10
+ -19.5190 17.1500 134.3540 C 0 0 0 0 0
11
+ -18.8390 16.4180 133.3930 O 0 0 0 0 0
12
+ -20.5920 17.9570 133.9470 C 0 0 0 0 0
13
+ -20.9620 18.0610 132.7710 O 0 0 0 0 0
14
+ -21.2760 18.6880 134.9100 C 0 0 0 0 0
15
+ -20.9470 18.6480 136.2740 C 0 0 0 0 0
16
+ -21.6830 19.4190 137.2010 C 0 0 0 0 0
17
+ -22.8530 20.0750 136.7800 C 0 0 0 0 0
18
+ -21.3100 19.5800 138.5450 C 0 0 0 0 0
19
+ -22.0990 20.3670 139.3980 C 0 0 0 0 0
20
+ -23.2620 21.0070 138.9510 C 0 0 0 0 0
21
+ -23.6580 20.8690 137.6150 C 0 0 0 0 0
22
+ -24.7810 21.4480 137.0880 C 0 0 0 0 0
23
+ -25.1930 21.3580 135.8070 N 0 0 0 0 0
24
+ -26.2620 22.0020 135.6620 N 0 0 0 0 0
25
+ -26.5890 22.5160 136.7730 N 0 0 0 0 0
26
+ -25.6910 22.1910 137.7130 N 0 0 0 0 0
27
+ -18.5902 16.5747 137.9231 H 0 0 0 0 0
28
+ -18.7772 17.5286 135.0572 H 0 0 0 0 0
29
+ -18.1358 15.9168 133.8124 H 0 0 0 0 0
30
+ -22.1049 19.3206 134.5924 H 0 0 0 0 0
31
+ -23.1553 19.9605 135.7390 H 0 0 0 0 0
32
+ -20.4105 19.0953 138.9246 H 0 0 0 0 0
33
+ -21.7979 20.4837 140.4391 H 0 0 0 0 0
34
+ -23.8554 21.6090 139.6392 H 0 0 0 0 0
35
+ 1 2 1 0 0 0
36
+ 2 3 2 0 0 0
37
+ 2 4 1 0 0 0
38
+ 4 5 2 0 0 0
39
+ 4 6 1 0 0 0
40
+ 5 11 1 0 0 0
41
+ 6 7 1 0 0 0
42
+ 6 8 1 0 0 0
43
+ 8 9 2 0 0 0
44
+ 8 10 1 0 0 0
45
+ 10 11 2 0 0 0
46
+ 11 12 1 0 0 0
47
+ 12 13 4 0 0 0
48
+ 12 14 4 0 0 0
49
+ 13 17 4 0 0 0
50
+ 14 15 4 0 0 0
51
+ 15 16 4 0 0 0
52
+ 16 17 4 0 0 0
53
+ 17 18 1 0 0 0
54
+ 18 19 4 0 0 0
55
+ 18 22 4 0 0 0
56
+ 19 20 4 0 0 0
57
+ 20 21 4 0 0 0
58
+ 21 22 4 0 0 0
59
+ 1 23 1 0 0 0
60
+ 6 24 1 0 0 0
61
+ 7 25 1 0 0 0
62
+ 10 26 1 0 0 0
63
+ 13 27 1 0 0 0
64
+ 14 28 1 0 0 0
65
+ 15 29 1 0 0 0
66
+ 16 30 1 0 0 0
67
+ M END
68
+ $$$$
6e3p/6e3p_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3p/6e3p_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3p/6e3p_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6e3p/6e3p_rdkit_ligand.pdb ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6e3p_ligand
2
+ HETATM 1 O1 UNL 1 -4.477 -1.911 -1.116 1.00 0.00 O1-
3
+ HETATM 2 C1 UNL 1 -4.614 -0.642 -0.607 1.00 0.00 C
4
+ HETATM 3 O2 UNL 1 -5.745 -0.148 -0.452 1.00 0.00 O
5
+ HETATM 4 C2 UNL 1 -3.433 0.117 -0.252 1.00 0.00 C
6
+ HETATM 5 N1 UNL 1 -2.256 -0.386 -0.410 1.00 0.00 N
7
+ HETATM 6 C3 UNL 1 -3.636 1.490 0.297 1.00 0.00 C
8
+ HETATM 7 O3 UNL 1 -4.408 1.465 1.462 1.00 0.00 O
9
+ HETATM 8 C4 UNL 1 -2.370 2.176 0.625 1.00 0.00 C
10
+ HETATM 9 O4 UNL 1 -2.447 3.330 1.090 1.00 0.00 O
11
+ HETATM 10 C5 UNL 1 -1.105 1.483 0.394 1.00 0.00 C
12
+ HETATM 11 C6 UNL 1 -1.036 0.264 -0.098 1.00 0.00 C
13
+ HETATM 12 C7 UNL 1 0.249 -0.385 -0.310 1.00 0.00 C
14
+ HETATM 13 C8 UNL 1 1.474 0.160 -0.040 1.00 0.00 C
15
+ HETATM 14 C9 UNL 1 0.259 -1.684 -0.836 1.00 0.00 C
16
+ HETATM 15 C10 UNL 1 1.418 -2.386 -1.075 1.00 0.00 C
17
+ HETATM 16 C11 UNL 1 2.624 -1.817 -0.797 1.00 0.00 C
18
+ HETATM 17 C12 UNL 1 2.653 -0.543 -0.279 1.00 0.00 C
19
+ HETATM 18 C13 UNL 1 3.925 0.089 0.028 1.00 0.00 C
20
+ HETATM 19 N2 UNL 1 4.144 1.315 0.534 1.00 0.00 N
21
+ HETATM 20 N3 UNL 1 5.437 1.470 0.648 1.00 0.00 N
22
+ HETATM 21 N4 UNL 1 6.089 0.387 0.235 1.00 0.00 N
23
+ HETATM 22 N5 UNL 1 5.143 -0.454 -0.143 1.00 0.00 N
24
+ HETATM 23 H1 UNL 1 -4.153 2.142 -0.467 1.00 0.00 H
25
+ HETATM 24 H2 UNL 1 -4.624 0.557 1.755 1.00 0.00 H
26
+ HETATM 25 H3 UNL 1 -0.226 2.032 0.652 1.00 0.00 H
27
+ HETATM 26 H4 UNL 1 1.516 1.160 0.367 1.00 0.00 H
28
+ HETATM 27 H5 UNL 1 -0.712 -2.126 -1.054 1.00 0.00 H
29
+ HETATM 28 H6 UNL 1 1.409 -3.389 -1.482 1.00 0.00 H
30
+ HETATM 29 H7 UNL 1 3.565 -2.349 -0.975 1.00 0.00 H
31
+ HETATM 30 H8 UNL 1 5.338 -1.419 -0.527 1.00 0.00 H
32
+ CONECT 1 2
33
+ CONECT 2 3 3 4
34
+ CONECT 4 5 5 6
35
+ CONECT 5 11
36
+ CONECT 6 7 8 23
37
+ CONECT 7 24
38
+ CONECT 8 9 9 10
39
+ CONECT 10 11 11 25
40
+ CONECT 11 12
41
+ CONECT 12 13 13 14
42
+ CONECT 13 17 26
43
+ CONECT 14 15 15 27
44
+ CONECT 15 16 28
45
+ CONECT 16 17 17 29
46
+ CONECT 17 18
47
+ CONECT 18 19 19 22
48
+ CONECT 19 20
49
+ CONECT 20 21 21
50
+ CONECT 21 22
51
+ CONECT 22 30
52
+ END
6e3z/6e3z_ligand.mol2 ADDED
@@ -0,0 +1,108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:13:10 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6e3z_ligand
7
+ 45 47 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -40.9460 -46.2420 21.2830 C.3 1 HRV -0.0417
14
+ 2 C10 -40.1590 -43.1430 21.1080 C.3 1 HRV 0.4119
15
+ 3 C14 -39.1200 -45.5920 19.6420 C.ar 1 HRV 0.0191
16
+ 4 C15 -37.7610 -45.7020 19.3690 C.ar 1 HRV -0.0185
17
+ 5 C16 -37.2890 -45.6460 18.0620 C.ar 1 HRV 0.0909
18
+ 6 C18 -35.2440 -45.4980 16.7410 C.2 1 HRV 0.2508
19
+ 7 C2 -39.5610 -45.6550 21.1170 C.3 1 HRV 0.1269
20
+ 8 C20 -33.8040 -45.7300 16.8830 C.ar 1 HRV 0.1422
21
+ 9 C22 -32.1650 -47.0800 17.7560 C.ar 1 HRV 0.0308
22
+ 10 C23 -31.1560 -46.3100 17.1930 C.ar 1 HRV 0.0734
23
+ 11 C25 -31.5100 -45.1980 16.4400 C.ar 1 HRV -0.0088
24
+ 12 C26 -32.8620 -44.8990 16.2830 C.ar 1 HRV 0.0895
25
+ 13 C28 -38.1630 -45.4830 16.9820 C.ar 1 HRV -0.0112
26
+ 14 C29 -39.5280 -45.3680 17.2430 C.ar 1 HRV -0.0061
27
+ 15 C30 -39.9930 -45.4210 18.5560 C.ar 1 HRV 0.1528
28
+ 16 C4 -37.6150 -46.1620 22.6480 C.cat 1 HRV 0.2238
29
+ 17 C6 -37.3790 -44.7160 22.8560 C.3 1 HRV 0.1187
30
+ 18 C8 -39.4670 -44.2770 21.8340 C.3 1 HRV 0.1737
31
+ 19 F11 -40.1590 -42.0400 21.9060 F 1 HRV -0.1686
32
+ 20 F12 -39.5510 -42.8260 19.9430 F 1 HRV -0.1686
33
+ 21 F13 -41.4360 -43.4420 20.8160 F 1 HRV -0.1686
34
+ 22 F31 -41.3020 -45.2910 18.7690 F 1 HRV -0.1644
35
+ 23 N17 -35.9160 -45.7640 17.8990 N.am 1 HRV -0.2273
36
+ 24 N21 -33.4900 -46.8220 17.6190 N.ar 1 HRV -0.2754
37
+ 25 N3 -38.6140 -46.5570 21.8520 N.pl3 1 HRV -0.2904
38
+ 26 N5 -36.7840 -46.9760 23.2800 N.pl3 1 HRV -0.2749
39
+ 27 O19 -35.7060 -45.1840 15.6530 O.2 1 HRV -0.3679
40
+ 28 O7 -38.0880 -43.9160 21.9070 O.3 1 HRV -0.3699
41
+ 29 CL24 -29.4900 -46.7120 17.4050 Cl 1 HRV -0.0570
42
+ 30 CL27 -33.2500 -43.5030 15.3530 Cl 1 HRV -0.0548
43
+ 31 H1 -40.9958 -47.2144 20.7712 H 1 HRV 0.0172
44
+ 32 H2 -41.6887 -45.5588 20.8452 H 1 HRV 0.0172
45
+ 33 H3 -41.1602 -46.3795 22.3531 H 1 HRV 0.0172
46
+ 34 H4 -37.0603 -45.8331 20.1856 H 1 HRV 0.0676
47
+ 35 H5 -31.8752 -47.9437 18.3434 H 1 HRV 0.0846
48
+ 36 H6 -30.7495 -44.5749 15.9834 H 1 HRV 0.0758
49
+ 37 H7 -37.7878 -45.4469 15.9656 H 1 HRV 0.0762
50
+ 38 H8 -40.2273 -45.2374 16.4251 H 1 HRV 0.0657
51
+ 39 H9 -36.3023 -44.5140 22.7568 H 1 HRV 0.0576
52
+ 40 H10 -37.7114 -44.4439 23.8686 H 1 HRV 0.0576
53
+ 41 H11 -39.8940 -44.3728 22.8432 H 1 HRV 0.0627
54
+ 42 H12 -35.3798 -46.0659 18.6873 H 1 HRV 0.2249
55
+ 43 H13 -38.7452 -47.5716 21.7327 H 1 HRV 0.3095
56
+ 44 H14 -36.8880 -47.9960 23.1818 H 1 HRV 0.3178
57
+ 45 H15 -36.0334 -46.5893 23.8699 H 1 HRV 0.3178
58
+ @<TRIPOS>BOND
59
+ 1 7 1 1
60
+ 2 18 2 1
61
+ 3 2 19 1
62
+ 4 2 20 1
63
+ 5 2 21 1
64
+ 6 3 4 ar
65
+ 7 7 3 1
66
+ 8 3 15 ar
67
+ 9 4 5 ar
68
+ 10 5 13 ar
69
+ 11 5 23 1
70
+ 12 6 8 1
71
+ 13 23 6 am
72
+ 14 6 27 2
73
+ 15 7 18 1
74
+ 16 25 7 1
75
+ 17 8 12 ar
76
+ 18 8 24 ar
77
+ 19 9 10 ar
78
+ 20 24 9 ar
79
+ 21 11 10 ar
80
+ 22 10 29 1
81
+ 23 12 11 ar
82
+ 24 12 30 1
83
+ 25 14 13 ar
84
+ 26 15 14 ar
85
+ 27 15 22 1
86
+ 28 16 17 1
87
+ 29 16 25 ar
88
+ 30 16 26 ar
89
+ 31 17 28 1
90
+ 32 18 28 1
91
+ 33 1 31 1
92
+ 34 1 32 1
93
+ 35 1 33 1
94
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