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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): 52816fc

Add batch 14

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  1. 6jse/6jse_ligand.mol2 +129 -0
  2. 6jse/6jse_ligand.sdf +117 -0
  3. 6jse/6jse_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6jse/6jse_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6jse/6jse_protein_processed_fix.pdb +0 -0
  6. 6jse/6jse_rdkit_ligand.pdb +84 -0
  7. 6jsf/6jsf_ligand.mol2 +129 -0
  8. 6jsf/6jsf_ligand.sdf +117 -0
  9. 6jsf/6jsf_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6jsf/6jsf_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6jsf/6jsf_protein_processed_fix.pdb +0 -0
  12. 6jsf/6jsf_rdkit_ligand.pdb +84 -0
  13. 6jsg/6jsg_ligand.mol2 +102 -0
  14. 6jsg/6jsg_ligand.sdf +90 -0
  15. 6jsg/6jsg_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6jsg/6jsg_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6jsg/6jsg_protein_processed_fix.pdb +0 -0
  18. 6jsg/6jsg_rdkit_ligand.pdb +63 -0
  19. 6jsn/6jsn_ligand.mol2 +135 -0
  20. 6jsn/6jsn_ligand.sdf +123 -0
  21. 6jsn/6jsn_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6jsn/6jsn_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6jsn/6jsn_protein_processed_fix.pdb +0 -0
  24. 6jsn/6jsn_rdkit_ligand.pdb +88 -0
  25. 6jsz/6jsz_ligand.mol2 +135 -0
  26. 6jsz/6jsz_ligand.sdf +123 -0
  27. 6jsz/6jsz_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6jsz/6jsz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6jsz/6jsz_protein_processed_fix.pdb +0 -0
  30. 6jsz/6jsz_rdkit_ligand.pdb +88 -0
  31. 6jt3/6jt3_ligand.mol2 +114 -0
  32. 6jt3/6jt3_ligand.sdf +102 -0
  33. 6jt3/6jt3_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6jt3/6jt3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6jt3/6jt3_protein_processed_fix.pdb +0 -0
  36. 6jt3/6jt3_rdkit_ligand.pdb +72 -0
  37. 6jut/6jut_ligand.mol2 +118 -0
  38. 6jut/6jut_ligand.sdf +106 -0
  39. 6jut/6jut_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6jut/6jut_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6jut/6jut_protein_processed_fix.pdb +0 -0
  42. 6jut/6jut_rdkit_ligand.pdb +79 -0
  43. 6jwa/6jwa_ligand.mol2 +84 -0
  44. 6jwa/6jwa_ligand.sdf +74 -0
  45. 6jwa/6jwa_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6jwa/6jwa_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6jwa/6jwa_protein_processed_fix.pdb +0 -0
  48. 6jwa/6jwa_rdkit_ligand.pdb +53 -0
  49. 6k04/6k04_ligand.mol2 +120 -0
  50. 6k04/6k04_ligand.sdf +110 -0
6jse/6jse_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:14:34 2021
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+ ###
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+ 1 C6R 1
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+
6jse/6jse_ligand.sdf ADDED
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+ $$$$
6jse/6jse_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jse/6jse_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jse/6jse_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jse/6jse_rdkit_ligand.pdb ADDED
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1
+ COMPND 6jse_ligand
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+ HETATM 1 C1 UNL 1 -0.041 0.382 2.720 1.00 0.00 C
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+ HETATM 2 C2 UNL 1 -1.352 0.097 2.949 1.00 0.00 C
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+ HETATM 3 C3 UNL 1 -2.110 -0.548 2.000 1.00 0.00 C
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+ HETATM 4 C4 UNL 1 -1.562 -0.920 0.795 1.00 0.00 C
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+ HETATM 5 C5 UNL 1 -0.205 -0.610 0.594 1.00 0.00 C
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+ HETATM 6 C6 UNL 1 -2.348 -1.606 -0.245 1.00 0.00 C
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+ HETATM 7 C7 UNL 1 -3.518 -0.820 -0.720 1.00 0.00 C
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+ HETATM 8 N1 UNL 1 -4.717 -4.372 0.351 1.00 0.00 N
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+ HETATM 9 N2 UNL 1 1.945 0.350 1.330 1.00 0.00 N
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+ HETATM 10 O1 UNL 1 8.126 1.597 0.035 1.00 0.00 O
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+ HETATM 11 C8 UNL 1 -3.950 -1.258 -2.132 1.00 0.00 C
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+ HETATM 12 N3 UNL 1 4.722 1.123 1.228 1.00 0.00 N
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+ HETATM 13 C9 UNL 1 -4.007 -3.487 -0.271 1.00 0.00 C
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+ HETATM 14 C10 UNL 1 2.744 0.089 0.209 1.00 0.00 C
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+ HETATM 15 C11 UNL 1 4.176 0.494 0.173 1.00 0.00 C
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+ HETATM 16 C12 UNL 1 6.016 1.472 1.156 1.00 0.00 C
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+ HETATM 17 C13 UNL 1 6.783 1.204 0.042 1.00 0.00 C
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+ HETATM 18 C14 UNL 1 4.928 0.219 -0.947 1.00 0.00 C
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+ HETATM 19 C15 UNL 1 -1.428 -2.075 -1.351 1.00 0.00 C
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+ HETATM 20 F1 UNL 1 10.178 1.756 -0.969 1.00 0.00 F
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+ HETATM 21 C16 UNL 1 8.891 1.309 -1.123 1.00 0.00 C
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+ HETATM 22 N4 UNL 1 6.223 0.575 -1.006 1.00 0.00 N
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+ HETATM 23 O2 UNL 1 2.275 -0.490 -0.785 1.00 0.00 O
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+ HETATM 24 C17 UNL 1 0.576 0.027 1.510 1.00 0.00 C
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+ HETATM 25 F2 UNL 1 -3.424 -0.815 2.286 1.00 0.00 F
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+ HETATM 26 N5 UNL 1 -2.865 -2.878 0.308 1.00 0.00 N
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+ HETATM 27 S1 UNL 1 -4.469 -3.002 -1.927 1.00 0.00 S
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+ HETATM 28 C18 UNL 1 -3.443 0.632 -0.605 1.00 0.00 C
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+ HETATM 29 C19 UNL 1 -4.379 1.335 0.147 1.00 0.00 C
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+ HETATM 30 C20 UNL 1 -4.369 2.704 0.296 1.00 0.00 C
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+ HETATM 31 C21 UNL 1 -3.391 3.450 -0.323 1.00 0.00 C
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+ HETATM 32 C22 UNL 1 -2.457 2.775 -1.071 1.00 0.00 C
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+ HETATM 33 C23 UNL 1 -2.478 1.417 -1.210 1.00 0.00 C
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+ HETATM 34 H1 UNL 1 0.578 0.892 3.460 1.00 0.00 H
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+ HETATM 35 H2 UNL 1 -1.813 0.376 3.886 1.00 0.00 H
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+ HETATM 36 H3 UNL 1 0.238 -0.901 -0.358 1.00 0.00 H
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+ HETATM 37 H4 UNL 1 -4.410 -1.143 -0.101 1.00 0.00 H
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+ HETATM 38 H5 UNL 1 -5.544 -4.829 -0.035 1.00 0.00 H
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+ HETATM 39 H6 UNL 1 2.463 0.855 2.123 1.00 0.00 H
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+ HETATM 40 H7 UNL 1 -3.147 -1.151 -2.856 1.00 0.00 H
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+ HETATM 41 H8 UNL 1 -4.803 -0.616 -2.416 1.00 0.00 H
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+ HETATM 42 H9 UNL 1 6.498 1.988 1.998 1.00 0.00 H
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+ HETATM 43 H10 UNL 1 4.438 -0.291 -1.773 1.00 0.00 H
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+ HETATM 44 H11 UNL 1 -1.933 -2.784 -2.040 1.00 0.00 H
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+ HETATM 45 H12 UNL 1 -0.622 -2.671 -0.866 1.00 0.00 H
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+ HETATM 46 H13 UNL 1 -0.958 -1.302 -1.941 1.00 0.00 H
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+ HETATM 47 H14 UNL 1 8.453 1.791 -2.013 1.00 0.00 H
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+ HETATM 48 H15 UNL 1 8.963 0.195 -1.277 1.00 0.00 H
50
+ HETATM 49 H16 UNL 1 -2.404 -3.318 1.103 1.00 0.00 H
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+ HETATM 50 H17 UNL 1 -5.169 0.770 0.652 1.00 0.00 H
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+ HETATM 51 H18 UNL 1 -5.109 3.206 0.885 1.00 0.00 H
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+ HETATM 52 H19 UNL 1 -3.369 4.535 -0.215 1.00 0.00 H
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+ HETATM 54 H21 UNL 1 -1.743 0.925 -1.797 1.00 0.00 H
56
+ CONECT 1 2 2 24 34
57
+ CONECT 2 3 35
58
+ CONECT 3 4 4 25
59
+ CONECT 4 5 6
60
+ CONECT 5 24 24 36
61
+ CONECT 6 7 19 26
62
+ CONECT 7 11 28 37
63
+ CONECT 8 13 13 38
64
+ CONECT 9 14 24 39
65
+ CONECT 10 17 21
66
+ CONECT 11 27 40 41
67
+ CONECT 12 15 15 16
68
+ CONECT 13 26 27
69
+ CONECT 14 15 23 23
70
+ CONECT 15 18
71
+ CONECT 16 17 17 42
72
+ CONECT 17 22
73
+ CONECT 18 22 22 43
74
+ CONECT 19 44 45 46
75
+ CONECT 20 21
76
+ CONECT 21 47 48
77
+ CONECT 26 49
78
+ CONECT 28 29 29 33
79
+ CONECT 29 30 50
80
+ CONECT 30 31 31 51
81
+ CONECT 31 32 52
82
+ CONECT 32 33 33 53
83
+ CONECT 33 54
84
+ END
6jsf/6jsf_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:14:34 2021
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+ ###
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+
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 C7X 1
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+
6jsf/6jsf_ligand.sdf ADDED
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+ 33 54 1 0 0 0
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+ M END
117
+ $$$$
6jsf/6jsf_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsf/6jsf_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsf/6jsf_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsf/6jsf_rdkit_ligand.pdb ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6jsf_ligand
2
+ HETATM 1 C1 UNL 1 0.623 1.985 1.076 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -0.699 2.108 1.532 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -1.595 1.089 1.473 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -1.208 -0.132 0.942 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 0.078 -0.243 0.501 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -2.119 -1.268 0.823 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -3.139 -1.230 -0.241 1.00 0.00 C
9
+ HETATM 8 N1 UNL 1 -3.481 -3.345 3.531 1.00 0.00 N
10
+ HETATM 9 N2 UNL 1 2.326 0.558 0.063 1.00 0.00 N
11
+ HETATM 10 O1 UNL 1 8.345 0.155 -1.962 1.00 0.00 O
12
+ HETATM 11 C8 UNL 1 -3.736 -2.604 -0.450 1.00 0.00 C
13
+ HETATM 12 N3 UNL 1 4.889 -0.091 -0.959 1.00 0.00 N
14
+ HETATM 13 C9 UNL 1 -3.409 -2.746 2.401 1.00 0.00 C
15
+ HETATM 14 C10 UNL 1 3.364 1.502 0.053 1.00 0.00 C
16
+ HETATM 15 C11 UNL 1 4.693 1.138 -0.486 1.00 0.00 C
17
+ HETATM 16 C12 UNL 1 6.097 -0.398 -1.441 1.00 0.00 C
18
+ HETATM 17 C13 UNL 1 7.101 0.538 -1.443 1.00 0.00 C
19
+ HETATM 18 C14 UNL 1 5.690 2.080 -0.484 1.00 0.00 C
20
+ HETATM 19 C15 UNL 1 -1.245 -2.501 0.491 1.00 0.00 C
21
+ HETATM 20 F1 UNL 1 10.516 0.465 -2.540 1.00 0.00 F
22
+ HETATM 21 C16 UNL 1 9.400 1.089 -1.981 1.00 0.00 C
23
+ HETATM 22 N4 UNL 1 6.914 1.779 -0.969 1.00 0.00 N
24
+ HETATM 23 O2 UNL 1 3.217 2.660 0.487 1.00 0.00 O
25
+ HETATM 24 C17 UNL 1 1.036 0.792 0.546 1.00 0.00 C
26
+ HETATM 25 F2 UNL 1 -2.859 1.168 1.907 1.00 0.00 F
27
+ HETATM 26 N5 UNL 1 -2.608 -1.598 2.156 1.00 0.00 N
28
+ HETATM 27 S1 UNL 1 -4.369 -3.378 1.035 1.00 0.00 S
29
+ HETATM 28 C18 UNL 1 -4.215 -0.260 -0.172 1.00 0.00 C
30
+ HETATM 29 C19 UNL 1 -5.318 -0.296 0.613 1.00 0.00 C
31
+ HETATM 30 C20 UNL 1 -6.288 0.683 0.607 1.00 0.00 C
32
+ HETATM 31 C21 UNL 1 -6.175 1.769 -0.220 1.00 0.00 C
33
+ HETATM 32 C22 UNL 1 -5.063 1.845 -1.038 1.00 0.00 C
34
+ HETATM 33 C23 UNL 1 -4.108 0.857 -1.015 1.00 0.00 C
35
+ HETATM 34 H1 UNL 1 1.262 2.852 1.165 1.00 0.00 H
36
+ HETATM 35 H2 UNL 1 -1.022 3.053 1.951 1.00 0.00 H
37
+ HETATM 36 H3 UNL 1 0.459 -1.180 0.061 1.00 0.00 H
38
+ HETATM 37 H4 UNL 1 -2.526 -1.083 -1.201 1.00 0.00 H
39
+ HETATM 38 H5 UNL 1 -2.972 -3.068 4.390 1.00 0.00 H
40
+ HETATM 39 H6 UNL 1 2.567 -0.412 -0.337 1.00 0.00 H
41
+ HETATM 40 H7 UNL 1 -3.046 -3.268 -1.022 1.00 0.00 H
42
+ HETATM 41 H8 UNL 1 -4.598 -2.433 -1.162 1.00 0.00 H
43
+ HETATM 42 H9 UNL 1 6.240 -1.397 -1.821 1.00 0.00 H
44
+ HETATM 43 H10 UNL 1 5.511 3.062 -0.099 1.00 0.00 H
45
+ HETATM 44 H11 UNL 1 -0.933 -2.454 -0.561 1.00 0.00 H
46
+ HETATM 45 H12 UNL 1 -1.859 -3.426 0.618 1.00 0.00 H
47
+ HETATM 46 H13 UNL 1 -0.382 -2.587 1.163 1.00 0.00 H
48
+ HETATM 47 H14 UNL 1 9.117 1.989 -2.581 1.00 0.00 H
49
+ HETATM 48 H15 UNL 1 9.620 1.453 -0.961 1.00 0.00 H
50
+ HETATM 49 H16 UNL 1 -2.389 -1.004 2.983 1.00 0.00 H
51
+ HETATM 50 H17 UNL 1 -5.467 -1.110 1.274 1.00 0.00 H
52
+ HETATM 51 H18 UNL 1 -7.170 0.633 1.248 1.00 0.00 H
53
+ HETATM 52 H19 UNL 1 -6.909 2.572 -0.268 1.00 0.00 H
54
+ HETATM 53 H20 UNL 1 -4.914 2.682 -1.718 1.00 0.00 H
55
+ HETATM 54 H21 UNL 1 -3.248 0.959 -1.678 1.00 0.00 H
56
+ CONECT 1 2 2 24 34
57
+ CONECT 2 3 35
58
+ CONECT 3 4 4 25
59
+ CONECT 4 5 6
60
+ CONECT 5 24 24 36
61
+ CONECT 6 7 19 26
62
+ CONECT 7 11 28 37
63
+ CONECT 8 13 13 38
64
+ CONECT 9 14 24 39
65
+ CONECT 10 17 21
66
+ CONECT 11 27 40 41
67
+ CONECT 12 15 15 16
68
+ CONECT 13 26 27
69
+ CONECT 14 15 23 23
70
+ CONECT 15 18
71
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72
+ CONECT 17 22
73
+ CONECT 18 22 22 43
74
+ CONECT 19 44 45 46
75
+ CONECT 20 21
76
+ CONECT 21 47 48
77
+ CONECT 26 49
78
+ CONECT 28 29 29 33
79
+ CONECT 29 30 50
80
+ CONECT 30 31 31 51
81
+ CONECT 31 32 52
82
+ CONECT 32 33 33 53
83
+ CONECT 33 54
84
+ END
6jsg/6jsg_ligand.mol2 ADDED
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6jsg/6jsg_ligand.sdf ADDED
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+ $$$$
6jsg/6jsg_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsg/6jsg_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsg/6jsg_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsg/6jsg_rdkit_ligand.pdb ADDED
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1
+ COMPND 6jsg_ligand
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+ HETATM 1 C1 UNL 1 0.378 2.281 -0.380 1.00 0.00 C
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+ HETATM 2 C2 UNL 1 -0.949 2.671 -0.494 1.00 0.00 C
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+ HETATM 3 C3 UNL 1 -1.966 1.765 -0.349 1.00 0.00 C
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+ HETATM 4 C4 UNL 1 -1.717 0.424 -0.084 1.00 0.00 C
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+ HETATM 5 C5 UNL 1 -0.406 0.070 0.023 1.00 0.00 C
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+ HETATM 6 C6 UNL 1 -2.836 -0.536 0.059 1.00 0.00 C
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+ HETATM 7 C7 UNL 1 -2.207 -1.896 0.403 1.00 0.00 C
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+ HETATM 8 N1 UNL 1 -5.801 -0.074 2.074 1.00 0.00 N
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+ HETATM 9 N2 UNL 1 1.985 0.440 0.021 1.00 0.00 N
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+ HETATM 10 C8 UNL 1 -4.971 -0.587 1.253 1.00 0.00 C
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+ HETATM 11 N3 UNL 1 4.598 -0.818 0.339 1.00 0.00 N
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+ HETATM 12 C9 UNL 1 -4.532 -1.741 -1.349 1.00 0.00 C
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+ HETATM 13 C10 UNL 1 -3.540 -0.610 -1.270 1.00 0.00 C
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+ HETATM 14 C11 UNL 1 3.188 1.153 -0.082 1.00 0.00 C
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+ HETATM 15 C12 UNL 1 4.503 0.497 0.082 1.00 0.00 C
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+ HETATM 16 C13 UNL 1 5.818 -1.417 0.490 1.00 0.00 C
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+ HETATM 17 C14 UNL 1 6.993 -0.710 0.387 1.00 0.00 C
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+ HETATM 18 C15 UNL 1 6.916 0.648 0.123 1.00 0.00 C
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+ HETATM 20 S1 UNL 1 -5.434 -1.951 0.216 1.00 0.00 S
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+ HETATM 24 C17 UNL 1 5.674 1.210 -0.022 1.00 0.00 C
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+ HETATM 25 CL1 UNL 1 8.567 -1.453 0.576 1.00 0.00 CL
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+ HETATM 27 H2 UNL 1 -1.139 3.725 -0.702 1.00 0.00 H
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+ HETATM 28 H3 UNL 1 -0.175 -0.959 0.227 1.00 0.00 H
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+ HETATM 29 H4 UNL 1 -3.011 -2.646 0.589 1.00 0.00 H
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+ HETATM 30 H5 UNL 1 -1.627 -1.792 1.338 1.00 0.00 H
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+ HETATM 31 H6 UNL 1 -1.598 -2.210 -0.443 1.00 0.00 H
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+ HETATM 32 H7 UNL 1 -6.785 -0.430 2.176 1.00 0.00 H
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+ HETATM 33 H8 UNL 1 2.111 -0.601 0.225 1.00 0.00 H
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+ HETATM 34 H9 UNL 1 -5.283 -1.468 -2.118 1.00 0.00 H
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+ HETATM 35 H10 UNL 1 -4.049 -2.675 -1.681 1.00 0.00 H
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+ HETATM 36 H11 UNL 1 -2.764 -0.743 -2.048 1.00 0.00 H
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+ HETATM 37 H12 UNL 1 -4.039 0.358 -1.457 1.00 0.00 H
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+ HETATM 38 H13 UNL 1 5.897 -2.475 0.696 1.00 0.00 H
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+ HETATM 39 H14 UNL 1 7.839 1.202 0.042 1.00 0.00 H
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+ HETATM 40 H15 UNL 1 -3.334 0.600 1.854 1.00 0.00 H
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+ HETATM 41 H16 UNL 1 5.600 2.267 -0.228 1.00 0.00 H
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+ CONECT 1 2 2 22 26
44
+ CONECT 2 3 27
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+ CONECT 3 4 4 19
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+ CONECT 4 5 6
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+ CONECT 5 22 22 28
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+ CONECT 6 7 13 21
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+ CONECT 7 29 30 31
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+ CONECT 8 10 10 32
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+ CONECT 9 14 22 33
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+ CONECT 11 15 15 16
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+ CONECT 12 13 20 34 35
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+ CONECT 14 15 23 23
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+ CONECT 15 24
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+ CONECT 16 17 17 38
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+ CONECT 17 18 25
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+ CONECT 18 24 24 39
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+ CONECT 21 40
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+ CONECT 24 41
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+ END
6jsn/6jsn_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:14:35 2021
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+ ###
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+ 29 N5 -22.1220 -43.1900 -1.8700 N.ar 1 C7O -0.2420
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+ 34 F1 -22.6390 -43.4420 1.0290 F 1 C7O -0.2119
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6jsn/6jsn_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsn/6jsn_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsn/6jsn_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsn/6jsn_rdkit_ligand.pdb ADDED
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+ COMPND 6jsn_ligand
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+ CONECT 1 2 35 36 37
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+ CONECT 2 5 8 15
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+ CONECT 4 5 24 38 39
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+ CONECT 16 17 51
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+ CONECT 28 29 29 55
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+ CONECT 29 30
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+ CONECT 30 32
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+ CONECT 32 33
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+ CONECT 33 34 56 57
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+ END
6jsz/6jsz_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:14:35 2021
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+ ###
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The diff for this file is too large to render. See raw diff
 
6jsz/6jsz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsz/6jsz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jsz/6jsz_rdkit_ligand.pdb ADDED
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+ CONECT 1 2 35 36 37
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+ CONECT 28 29 29 55
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+ CONECT 29 30
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+ CONECT 30 32
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+ CONECT 32 33
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+ CONECT 33 34 56 57
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+ END
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31
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32
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33
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34
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+ M END
102
+ $$$$
6jt3/6jt3_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jt3/6jt3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jt3/6jt3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jt3/6jt3_rdkit_ligand.pdb ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6jt3_ligand
2
+ HETATM 1 C1 UNL 1 -3.021 0.533 -0.224 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.860 -0.154 -0.871 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -0.652 -0.314 -0.228 1.00 0.00 C
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+ HETATM 4 C4 UNL 1 0.401 -0.951 -0.849 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 2.711 -0.190 -0.348 1.00 0.00 C
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+ HETATM 6 C6 UNL 1 4.009 -0.349 0.264 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 5.557 -1.531 1.556 1.00 0.00 C
9
+ HETATM 8 N1 UNL 1 4.321 -1.411 0.991 1.00 0.00 N
10
+ HETATM 9 N2 UNL 1 6.195 0.525 0.652 1.00 0.00 N
11
+ HETATM 10 O1 UNL 1 2.437 0.840 -1.041 1.00 0.00 O
12
+ HETATM 11 C8 UNL 1 6.511 -0.551 1.387 1.00 0.00 C
13
+ HETATM 12 N3 UNL 1 -3.398 1.669 -0.998 1.00 0.00 N
14
+ HETATM 13 C9 UNL 1 8.795 0.210 1.879 1.00 0.00 C
15
+ HETATM 14 C10 UNL 1 4.959 0.635 0.092 1.00 0.00 C
16
+ HETATM 15 C11 UNL 1 0.213 -1.427 -2.137 1.00 0.00 C
17
+ HETATM 16 C12 UNL 1 -0.990 -1.279 -2.806 1.00 0.00 C
18
+ HETATM 17 C13 UNL 1 -2.033 -0.638 -2.167 1.00 0.00 C
19
+ HETATM 18 C14 UNL 1 -4.434 2.501 -0.549 1.00 0.00 C
20
+ HETATM 19 C15 UNL 1 -5.465 -0.020 0.224 1.00 0.00 C
21
+ HETATM 20 F1 UNL 1 -3.718 -1.069 1.320 1.00 0.00 F
22
+ HETATM 21 C16 UNL 1 -4.058 -0.464 0.096 1.00 0.00 C
23
+ HETATM 22 C17 UNL 1 -6.187 -0.823 1.291 1.00 0.00 C
24
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25
+ HETATM 24 N4 UNL 1 -4.538 3.711 -0.904 1.00 0.00 N
26
+ HETATM 25 C18 UNL 1 -2.494 1.084 1.111 1.00 0.00 C
27
+ HETATM 26 F2 UNL 1 -3.218 -0.469 -2.769 1.00 0.00 F
28
+ HETATM 27 N5 UNL 1 1.665 -1.142 -0.232 1.00 0.00 N
29
+ HETATM 28 O2 UNL 1 7.746 -0.716 1.979 1.00 0.00 O
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+ HETATM 29 F3 UNL 1 9.882 -0.261 2.583 1.00 0.00 F
31
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32
+ HETATM 31 H2 UNL 1 5.816 -2.400 2.152 1.00 0.00 H
33
+ HETATM 32 H3 UNL 1 -2.908 1.882 -1.891 1.00 0.00 H
34
+ HETATM 33 H4 UNL 1 9.115 0.357 0.819 1.00 0.00 H
35
+ HETATM 34 H5 UNL 1 8.481 1.165 2.309 1.00 0.00 H
36
+ HETATM 35 H6 UNL 1 4.774 1.525 -0.486 1.00 0.00 H
37
+ HETATM 36 H7 UNL 1 1.049 -1.936 -2.639 1.00 0.00 H
38
+ HETATM 37 H8 UNL 1 -1.145 -1.650 -3.816 1.00 0.00 H
39
+ HETATM 38 H9 UNL 1 -5.976 -0.166 -0.773 1.00 0.00 H
40
+ HETATM 39 H10 UNL 1 -4.065 -1.345 -0.616 1.00 0.00 H
41
+ HETATM 40 H11 UNL 1 -7.110 -1.262 0.845 1.00 0.00 H
42
+ HETATM 41 H12 UNL 1 -5.544 -1.654 1.653 1.00 0.00 H
43
+ HETATM 42 H13 UNL 1 -6.433 -0.181 2.168 1.00 0.00 H
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+ HETATM 43 H14 UNL 1 -3.917 4.229 -1.534 1.00 0.00 H
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+ HETATM 45 H16 UNL 1 -1.622 1.747 0.913 1.00 0.00 H
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+ HETATM 46 H17 UNL 1 -3.287 1.688 1.572 1.00 0.00 H
48
+ HETATM 47 H18 UNL 1 1.807 -2.013 0.318 1.00 0.00 H
49
+ CONECT 1 2 12 21 25
50
+ CONECT 2 3 3 17
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+ CONECT 3 4 30
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+ CONECT 4 15 15 27
53
+ CONECT 5 6 10 10 27
54
+ CONECT 6 8 14 14
55
+ CONECT 7 8 8 11 31
56
+ CONECT 9 11 11 14
57
+ CONECT 11 28
58
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+ CONECT 13 28 29 33 34
60
+ CONECT 14 35
61
+ CONECT 15 16 36
62
+ CONECT 16 17 17 37
63
+ CONECT 17 26
64
+ CONECT 18 23 24 24
65
+ CONECT 19 21 22 23 38
66
+ CONECT 20 21
67
+ CONECT 21 39
68
+ CONECT 22 40 41 42
69
+ CONECT 24 43
70
+ CONECT 25 44 45 46
71
+ CONECT 27 47
72
+ END
6jut/6jut_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:14:36 2021
3
+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 6jut_ligand
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+
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+ 46 H11 13.0416 0.6194 0.9088 H 1 C9O 0.2619
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+ 47 H12 7.8927 4.9382 13.3106 H 1 C9O 0.0661
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+ 48 H13 5.4708 4.5431 13.6306 H 1 C9O 0.0625
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+ 49 H14 4.6309 3.6430 15.7846 H 1 C9O 0.0644
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+ @<TRIPOS>BOND
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 C9O 1
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+
6jut/6jut_ligand.sdf ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6jut_ligand
2
+ -I-interpret-
3
+
4
+ 48 52 0 0 0 0 0 0 0 0999 V2000
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+ 35 48 1 0 0 0
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+ M END
106
+ $$$$
6jut/6jut_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jut/6jut_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jut/6jut_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jut/6jut_rdkit_ligand.pdb ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6jut_ligand
2
+ HETATM 1 C1 UNL 1 -0.936 -0.950 -1.596 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 2.962 -2.260 -0.090 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 4.779 -0.587 0.063 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 6.818 0.908 0.235 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 5.025 2.613 0.071 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 5.353 -2.878 0.122 1.00 0.00 C
8
+ HETATM 7 BR1 UNL 1 -9.400 0.550 -0.479 1.00 0.00 BR
9
+ HETATM 8 C7 UNL 1 -7.660 1.227 -0.114 1.00 0.00 C
10
+ HETATM 9 C8 UNL 1 -6.796 0.609 0.764 1.00 0.00 C
11
+ HETATM 10 C9 UNL 1 -5.528 1.147 0.998 1.00 0.00 C
12
+ HETATM 11 S1 UNL 1 -4.453 0.385 2.130 1.00 0.00 S
13
+ HETATM 12 N1 UNL 1 -3.628 -0.966 1.531 1.00 0.00 N
14
+ HETATM 13 C10 UNL 1 -2.744 -0.926 0.452 1.00 0.00 C
15
+ HETATM 14 C11 UNL 1 -3.077 -0.377 -0.749 1.00 0.00 C
16
+ HETATM 15 C12 UNL 1 -2.159 -0.387 -1.794 1.00 0.00 C
17
+ HETATM 16 F1 UNL 1 -0.064 -0.936 -2.657 1.00 0.00 F
18
+ HETATM 17 C13 UNL 1 -0.557 -1.516 -0.401 1.00 0.00 C
19
+ HETATM 18 N2 UNL 1 0.739 -2.080 -0.285 1.00 0.00 N
20
+ HETATM 19 C14 UNL 1 1.909 -1.383 -0.186 1.00 0.00 C
21
+ HETATM 20 C15 UNL 1 4.392 -1.896 0.034 1.00 0.00 C
22
+ HETATM 21 C16 UNL 1 6.119 -0.270 0.179 1.00 0.00 C
23
+ HETATM 22 C17 UNL 1 7.056 -1.287 0.265 1.00 0.00 C
24
+ HETATM 23 N3 UNL 1 8.270 -0.709 0.369 1.00 0.00 N
25
+ HETATM 24 N4 UNL 1 8.122 0.604 0.351 1.00 0.00 N
26
+ HETATM 25 O1 UNL 1 6.334 2.183 0.188 1.00 0.00 O
27
+ HETATM 26 N5 UNL 1 6.648 -2.580 0.235 1.00 0.00 N
28
+ HETATM 27 N6 UNL 1 2.416 -3.483 -0.133 1.00 0.00 N
29
+ HETATM 28 N7 UNL 1 1.096 -3.351 -0.249 1.00 0.00 N
30
+ HETATM 29 C18 UNL 1 -1.474 -1.496 0.616 1.00 0.00 C
31
+ HETATM 30 F2 UNL 1 -1.165 -2.036 1.817 1.00 0.00 F
32
+ HETATM 31 O2 UNL 1 -3.498 1.455 2.622 1.00 0.00 O
33
+ HETATM 32 O3 UNL 1 -5.258 -0.001 3.359 1.00 0.00 O
34
+ HETATM 33 C19 UNL 1 -5.139 2.299 0.349 1.00 0.00 C
35
+ HETATM 34 C20 UNL 1 -6.006 2.913 -0.526 1.00 0.00 C
36
+ HETATM 35 C21 UNL 1 -7.256 2.390 -0.762 1.00 0.00 C
37
+ HETATM 36 H1 UNL 1 4.043 0.204 -0.005 1.00 0.00 H
38
+ HETATM 37 H2 UNL 1 5.038 3.749 0.070 1.00 0.00 H
39
+ HETATM 38 H3 UNL 1 4.520 2.358 -0.886 1.00 0.00 H
40
+ HETATM 39 H4 UNL 1 4.360 2.367 0.925 1.00 0.00 H
41
+ HETATM 40 H5 UNL 1 5.022 -3.929 0.098 1.00 0.00 H
42
+ HETATM 41 H6 UNL 1 -7.127 -0.303 1.265 1.00 0.00 H
43
+ HETATM 42 H7 UNL 1 -3.777 -1.914 1.987 1.00 0.00 H
44
+ HETATM 43 H8 UNL 1 -4.045 0.066 -0.946 1.00 0.00 H
45
+ HETATM 44 H9 UNL 1 -2.422 0.049 -2.749 1.00 0.00 H
46
+ HETATM 45 H10 UNL 1 1.989 -0.308 -0.183 1.00 0.00 H
47
+ HETATM 46 H11 UNL 1 8.914 1.284 0.418 1.00 0.00 H
48
+ HETATM 47 H12 UNL 1 -4.158 2.724 0.524 1.00 0.00 H
49
+ HETATM 48 H13 UNL 1 -5.682 3.819 -1.026 1.00 0.00 H
50
+ HETATM 49 H14 UNL 1 -7.915 2.906 -1.463 1.00 0.00 H
51
+ CONECT 1 15 15 16 17
52
+ CONECT 2 19 19 20 27
53
+ CONECT 3 20 20 21 36
54
+ CONECT 4 21 21 24 25
55
+ CONECT 5 25 37 38 39
56
+ CONECT 6 20 26 26 40
57
+ CONECT 7 8
58
+ CONECT 8 9 9 35
59
+ CONECT 9 10 41
60
+ CONECT 10 11 33 33
61
+ CONECT 11 12 31 31 32
62
+ CONECT 11 32
63
+ CONECT 12 13 42
64
+ CONECT 13 14 14 29
65
+ CONECT 14 15 43
66
+ CONECT 15 44
67
+ CONECT 17 18 29 29
68
+ CONECT 18 19 28
69
+ CONECT 19 45
70
+ CONECT 21 22
71
+ CONECT 22 23 23 26
72
+ CONECT 23 24
73
+ CONECT 24 46
74
+ CONECT 27 28 28
75
+ CONECT 29 30
76
+ CONECT 33 34 47
77
+ CONECT 34 35 35 48
78
+ CONECT 35 49
79
+ END
6jwa/6jwa_ligand.mol2 ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:14:36 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6jwa_ligand
7
+ 33 35 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O5' -13.4240 -3.3340 -8.1510 O.3 1 MOL -0.3924
14
+ 2 C5' -14.5270 -3.4120 -7.2870 C.3 1 MOL 0.0730
15
+ 3 C4' -14.8230 -4.8880 -6.9910 C.3 1 MOL 0.1135
16
+ 4 O4' -15.1050 -5.5250 -8.1170 O.3 1 MOL -0.3370
17
+ 5 C1' -13.9660 -6.6490 -8.3900 C.3 1 MOL 0.1971
18
+ 6 N9 -13.5680 -6.5960 -9.7250 N.pl3 1 MOL -0.2190
19
+ 7 C8 -13.2770 -5.4730 -10.4110 C.2 1 MOL 0.0441
20
+ 8 C7 -12.9130 -5.8180 -11.7280 C.2 1 MOL 0.0169
21
+ 9 C5 -12.9900 -7.2730 -11.7820 C.ar 1 MOL 0.0529
22
+ 10 C6 -12.7520 -8.3170 -12.8070 C.ar 1 MOL 0.1166
23
+ 11 N1 -12.9420 -9.6170 -12.4810 N.ar 1 MOL -0.2731
24
+ 12 C2 -13.3530 -9.9720 -11.2290 C.ar 1 MOL 0.0503
25
+ 13 N3 -13.5690 -9.0720 -10.2820 N.ar 1 MOL -0.2765
26
+ 14 C4 -13.4020 -7.6860 -10.5110 C.ar 1 MOL 0.1421
27
+ 15 N6 -12.3210 -7.9390 -14.1610 N.pl3 1 MOL -0.3158
28
+ 16 C2' -12.9390 -6.3320 -7.6040 C.3 1 MOL 0.1383
29
+ 17 O2' -12.2670 -7.5100 -7.1470 O.3 1 MOL -0.3836
30
+ 18 C3' -13.5630 -5.5890 -6.3980 C.3 1 MOL 0.1146
31
+ 19 O3' -13.9270 -6.4700 -5.4340 O.3 1 MOL -0.3864
32
+ 20 IAE -12.3410 -4.5210 -13.2860 I 1 MOL -0.0795
33
+ 21 H1 -13.6238 -3.7905 -8.9599 H 1 MOL 0.2095
34
+ 22 H2 -15.4031 -2.9482 -7.7638 H 1 MOL 0.0584
35
+ 23 H3 -14.2988 -2.8858 -6.3484 H 1 MOL 0.0584
36
+ 24 H4 -15.6658 -4.9606 -6.2879 H 1 MOL 0.0647
37
+ 25 H5 -14.3445 -7.6534 -8.1495 H 1 MOL 0.0994
38
+ 26 H6 -13.3168 -4.4607 -10.0114 H 1 MOL 0.0985
39
+ 27 H7 -13.5071 -11.0210 -11.0033 H 1 MOL 0.0976
40
+ 28 H8 -12.1564 -8.6668 -14.8710 H 1 MOL 0.1825
41
+ 29 H9 -12.1836 -6.9464 -14.3994 H 1 MOL 0.1825
42
+ 30 H10 -12.2291 -5.6833 -8.1381 H 1 MOL 0.0676
43
+ 31 H11 -12.8750 -8.0494 -6.6551 H 1 MOL 0.2101
44
+ 32 H12 -12.8598 -4.8521 -5.9826 H 1 MOL 0.0648
45
+ 33 H13 -13.1616 -6.9494 -5.1393 H 1 MOL 0.2100
46
+ @<TRIPOS>BOND
47
+ 1 1 2 1
48
+ 2 2 3 1
49
+ 3 3 4 1
50
+ 4 3 18 1
51
+ 5 4 5 1
52
+ 6 5 6 1
53
+ 7 5 16 1
54
+ 8 6 7 1
55
+ 9 6 14 1
56
+ 10 7 8 2
57
+ 11 8 9 1
58
+ 12 8 20 1
59
+ 13 9 10 ar
60
+ 14 9 14 ar
61
+ 15 10 11 ar
62
+ 16 10 15 1
63
+ 17 11 12 ar
64
+ 18 12 13 ar
65
+ 19 13 14 ar
66
+ 20 16 17 1
67
+ 21 16 18 1
68
+ 22 18 19 1
69
+ 23 1 21 1
70
+ 24 2 22 1
71
+ 25 2 23 1
72
+ 26 3 24 1
73
+ 27 5 25 1
74
+ 28 7 26 1
75
+ 29 12 27 1
76
+ 30 15 28 1
77
+ 31 15 29 1
78
+ 32 16 30 1
79
+ 33 17 31 1
80
+ 34 18 32 1
81
+ 35 19 33 1
82
+ @<TRIPOS>SUBSTRUCTURE
83
+ 1 MOL 1
84
+
6jwa/6jwa_ligand.sdf ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6jwa_ligand
2
+ -I-interpret-
3
+
4
+ 33 35 0 0 0 0 0 0 0 0999 V2000
5
+ -13.4240 -3.3340 -8.1510 O 0 0 0 0 0
6
+ -14.5270 -3.4120 -7.2870 C 0 0 0 0 0
7
+ -14.8230 -4.8880 -6.9910 C 0 0 0 0 0
8
+ -15.1050 -5.5250 -8.1170 O 0 0 0 0 0
9
+ -13.9660 -6.6490 -8.3900 C 0 0 0 0 0
10
+ -13.5680 -6.5960 -9.7250 N 0 0 0 0 0
11
+ -13.2770 -5.4730 -10.4110 C 0 0 0 0 0
12
+ -12.9130 -5.8180 -11.7280 C 0 0 0 0 0
13
+ -12.9900 -7.2730 -11.7820 C 0 0 0 0 0
14
+ -12.7520 -8.3170 -12.8070 C 0 0 0 0 0
15
+ -12.9420 -9.6170 -12.4810 N 0 0 0 0 0
16
+ -13.3530 -9.9720 -11.2290 C 0 0 0 0 0
17
+ -13.5690 -9.0720 -10.2820 N 0 0 0 0 0
18
+ -13.4020 -7.6860 -10.5110 C 0 0 0 0 0
19
+ -12.3210 -7.9390 -14.1610 N 0 0 0 0 0
20
+ -12.9390 -6.3320 -7.6040 C 0 0 0 0 0
21
+ -12.2670 -7.5100 -7.1470 O 0 0 0 0 0
22
+ -13.5630 -5.5890 -6.3980 C 0 0 0 0 0
23
+ -13.9270 -6.4700 -5.4340 O 0 0 0 0 0
24
+ -12.3410 -4.5210 -13.2860 I 0 0 0 0 0
25
+ -13.2324 -2.4127 -8.3411 H 0 0 0 0 0
26
+ -15.3954 -2.9488 -7.7554 H 0 0 0 0 0
27
+ -14.3050 -2.8872 -6.3578 H 0 0 0 0 0
28
+ -15.6567 -4.9211 -6.2897 H 0 0 0 0 0
29
+ -14.3345 -7.6538 -8.1834 H 0 0 0 0 0
30
+ -13.3168 -4.4598 -10.0111 H 0 0 0 0 0
31
+ -13.5079 -11.0268 -11.0020 H 0 0 0 0 0
32
+ -12.1850 -6.9561 -14.3971 H 0 0 0 0 0
33
+ -12.1580 -8.6597 -14.8642 H 0 0 0 0 0
34
+ -12.2041 -5.7260 -8.1339 H 0 0 0 0 0
35
+ -11.8812 -7.9683 -7.8971 H 0 0 0 0 0
36
+ -12.8685 -4.8876 -5.9356 H 0 0 0 0 0
37
+ -14.3114 -5.9931 -4.6948 H 0 0 0 0 0
38
+ 1 2 1 0 0 0
39
+ 2 3 1 0 0 0
40
+ 3 4 1 0 0 0
41
+ 3 18 1 0 0 0
42
+ 4 5 1 0 0 0
43
+ 5 6 1 0 0 0
44
+ 5 16 1 0 0 0
45
+ 6 7 4 0 0 0
46
+ 6 14 4 0 0 0
47
+ 7 8 4 0 0 0
48
+ 8 9 4 0 0 0
49
+ 8 20 1 0 0 0
50
+ 9 10 4 0 0 0
51
+ 9 14 4 0 0 0
52
+ 10 11 4 0 0 0
53
+ 10 15 1 0 0 0
54
+ 11 12 4 0 0 0
55
+ 12 13 4 0 0 0
56
+ 13 14 4 0 0 0
57
+ 16 17 1 0 0 0
58
+ 16 18 1 0 0 0
59
+ 18 19 1 0 0 0
60
+ 1 21 1 0 0 0
61
+ 2 22 1 0 0 0
62
+ 2 23 1 0 0 0
63
+ 3 24 1 0 0 0
64
+ 5 25 1 0 0 0
65
+ 7 26 1 0 0 0
66
+ 12 27 1 0 0 0
67
+ 15 28 1 0 0 0
68
+ 15 29 1 0 0 0
69
+ 16 30 1 0 0 0
70
+ 17 31 1 0 0 0
71
+ 18 32 1 0 0 0
72
+ 19 33 1 0 0 0
73
+ M END
74
+ $$$$
6jwa/6jwa_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jwa/6jwa_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jwa/6jwa_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6jwa/6jwa_rdkit_ligand.pdb ADDED
@@ -0,0 +1,53 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6jwa_ligand
2
+ HETATM 1 O1 UNL 1 -3.417 2.046 1.734 1.00 0.00 O
3
+ HETATM 2 C1 UNL 1 -3.625 0.693 1.465 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -2.686 0.301 0.352 1.00 0.00 C
5
+ HETATM 4 O2 UNL 1 -1.344 0.508 0.721 1.00 0.00 O
6
+ HETATM 5 C3 UNL 1 -0.670 -0.059 -0.360 1.00 0.00 C
7
+ HETATM 6 N1 UNL 1 0.740 -0.270 -0.075 1.00 0.00 N
8
+ HETATM 7 C4 UNL 1 1.339 -1.370 0.359 1.00 0.00 C
9
+ HETATM 8 C5 UNL 1 2.706 -1.164 0.508 1.00 0.00 C
10
+ HETATM 9 C6 UNL 1 2.933 0.145 0.137 1.00 0.00 C
11
+ HETATM 10 C7 UNL 1 4.077 0.921 0.075 1.00 0.00 C
12
+ HETATM 11 N2 UNL 1 3.986 2.190 -0.332 1.00 0.00 N
13
+ HETATM 12 C8 UNL 1 2.794 2.727 -0.685 1.00 0.00 C
14
+ HETATM 13 N3 UNL 1 1.695 1.956 -0.617 1.00 0.00 N
15
+ HETATM 14 C9 UNL 1 1.710 0.677 -0.218 1.00 0.00 C
16
+ HETATM 15 N4 UNL 1 5.340 0.405 0.432 1.00 0.00 N
17
+ HETATM 16 C10 UNL 1 -1.390 -1.320 -0.721 1.00 0.00 C
18
+ HETATM 17 O3 UNL 1 -1.802 -1.276 -2.070 1.00 0.00 O
19
+ HETATM 18 C11 UNL 1 -2.678 -1.192 0.103 1.00 0.00 C
20
+ HETATM 19 O4 UNL 1 -3.791 -1.561 -0.634 1.00 0.00 O
21
+ HETATM 20 I1 UNL 1 4.162 -2.533 1.159 1.00 0.00 I
22
+ HETATM 21 H1 UNL 1 -3.408 2.517 0.853 1.00 0.00 H
23
+ HETATM 22 H2 UNL 1 -4.653 0.561 1.094 1.00 0.00 H
24
+ HETATM 23 H3 UNL 1 -3.453 0.043 2.325 1.00 0.00 H
25
+ HETATM 24 H4 UNL 1 -2.913 0.822 -0.599 1.00 0.00 H
26
+ HETATM 25 H5 UNL 1 -0.755 0.693 -1.200 1.00 0.00 H
27
+ HETATM 26 H6 UNL 1 0.873 -2.321 0.581 1.00 0.00 H
28
+ HETATM 27 H7 UNL 1 2.747 3.756 -1.011 1.00 0.00 H
29
+ HETATM 28 H8 UNL 1 5.836 -0.204 -0.251 1.00 0.00 H
30
+ HETATM 29 H9 UNL 1 5.752 0.626 1.339 1.00 0.00 H
31
+ HETATM 30 H10 UNL 1 -0.858 -2.242 -0.497 1.00 0.00 H
32
+ HETATM 31 H11 UNL 1 -2.557 -1.902 -2.218 1.00 0.00 H
33
+ HETATM 32 H12 UNL 1 -2.597 -1.726 1.065 1.00 0.00 H
34
+ HETATM 33 H13 UNL 1 -4.093 -2.449 -0.338 1.00 0.00 H
35
+ CONECT 1 2 21
36
+ CONECT 2 3 22 23
37
+ CONECT 3 4 18 24
38
+ CONECT 4 5
39
+ CONECT 5 6 16 25
40
+ CONECT 6 7 14
41
+ CONECT 7 8 8 26
42
+ CONECT 8 9 20
43
+ CONECT 9 10 14 14
44
+ CONECT 10 11 11 15
45
+ CONECT 11 12
46
+ CONECT 12 13 13 27
47
+ CONECT 13 14
48
+ CONECT 15 28 29
49
+ CONECT 16 17 18 30
50
+ CONECT 17 31
51
+ CONECT 18 19 32
52
+ CONECT 19 33
53
+ END
6k04/6k04_ligand.mol2 ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:14:36 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6k04_ligand
7
+ 50 54 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C01 6.6300 71.8700 -2.1990 C.ar 1 CQF -0.0726
14
+ 2 C02 7.9630 72.5030 -2.6160 C.ar 1 CQF -0.0486
15
+ 3 C03 8.8490 71.9380 -3.7210 C.ar 1 CQF -0.0622
16
+ 4 C04 8.3450 70.6910 -4.4400 C.ar 1 CQF 0.0125
17
+ 5 C05 7.0700 70.0940 -4.0350 C.ar 1 CQF 0.1039
18
+ 6 C06 6.1670 70.6290 -2.9350 C.ar 1 CQF -0.0375
19
+ 7 C07 9.2170 70.0840 -5.5510 C.3 1 CQF 0.0706
20
+ 8 C08 8.6020 70.1650 -6.9340 C.3 1 CQF -0.0057
21
+ 9 C09 7.1030 70.0170 -6.9270 C.3 1 CQF 0.0312
22
+ 10 C10 6.6320 68.8310 -6.0700 C.2 1 CQF 0.1420
23
+ 11 C14 6.1380 67.7320 -4.2570 C.2 1 CQF 0.1387
24
+ 12 C15 5.9520 67.3910 -2.7880 C.3 1 CQF 0.0158
25
+ 13 C16 8.4160 73.7270 -1.8740 C.2 1 CQF -0.0052
26
+ 14 C17 7.9010 74.1420 -0.6860 C.2 1 CQF 0.0613
27
+ 15 C20 9.4140 74.5710 -2.2520 C.2 1 CQF 0.0046
28
+ 16 C21 8.3380 76.0300 0.8580 C.3 1 CQF 0.0610
29
+ 17 C23 11.5190 70.4810 -4.7380 C.ar 1 CQF 0.0401
30
+ 18 C24 12.8920 70.9960 -5.1100 C.ar 1 CQF -0.0436
31
+ 19 C25 14.0440 70.6850 -4.1930 C.ar 1 CQF -0.0597
32
+ 20 C26 13.7600 69.8790 -2.9450 C.ar 1 CQF 0.0261
33
+ 21 C27 12.3890 69.3810 -2.5660 C.ar 1 CQF -0.0597
34
+ 22 C28 11.2400 69.6850 -3.4850 C.ar 1 CQF -0.0436
35
+ 23 N11 6.6200 68.9000 -4.7470 N.pl3 1 CQF -0.1744
36
+ 24 N12 6.1680 67.6340 -6.4410 N.2 1 CQF -0.2822
37
+ 25 N13 5.8640 66.9650 -5.2910 N.2 1 CQF -0.2824
38
+ 26 N18 8.5590 75.2410 -0.3410 N.pl3 1 CQF -0.2071
39
+ 27 N19 9.5040 75.5100 -1.3200 N.2 1 CQF -0.2144
40
+ 28 N22 10.4630 70.7950 -5.6330 N.pl3 1 CQF -0.3095
41
+ 29 CL2 15.0900 69.5130 -1.8750 Cl 1 CQF -0.0830
42
+ 30 H1 6.0356 72.2983 -1.4001 H 1 CQF 0.0505
43
+ 31 H2 9.7933 72.4012 -3.9833 H 1 CQF 0.0495
44
+ 32 H3 5.2304 70.1426 -2.6874 H 1 CQF 0.0552
45
+ 33 H4 9.4042 69.0286 -5.3038 H 1 CQF 0.0698
46
+ 34 H5 9.0294 69.3633 -7.5541 H 1 CQF 0.0335
47
+ 35 H6 8.8547 71.1418 -7.3722 H 1 CQF 0.0335
48
+ 36 H7 6.7589 69.8639 -7.9605 H 1 CQF 0.0505
49
+ 37 H8 6.6593 70.9401 -6.5258 H 1 CQF 0.0505
50
+ 38 H9 5.5436 66.3737 -2.6966 H 1 CQF 0.0467
51
+ 39 H10 5.2549 68.1084 -2.3304 H 1 CQF 0.0467
52
+ 40 H11 6.9228 67.4440 -2.2735 H 1 CQF 0.0467
53
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