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THU-ATOM
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PDBbind_test

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Add batch 31

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Files changed (18) hide show
  1. 6uwp/6uwp_ligand.mol2 +128 -0
  2. 6uwp/6uwp_ligand.sdf +116 -0
  3. 6uwp/6uwp_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6uwp/6uwp_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6uwp/6uwp_protein_processed_fix.pdb +0 -0
  6. 6uwp/6uwp_rdkit_ligand.pdb +79 -0
  7. 6uwv/6uwv_ligand.mol2 +140 -0
  8. 6uwv/6uwv_ligand.sdf +128 -0
  9. 6uwv/6uwv_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6uwv/6uwv_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6uwv/6uwv_protein_processed_fix.pdb +0 -0
  12. 6uwv/6uwv_rdkit_ligand.pdb +84 -0
  13. 6v5l/6v5l_ligand.mol2 +98 -0
  14. 6v5l/6v5l_ligand.sdf +86 -0
  15. 6v5l/6v5l_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6v5l/6v5l_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6v5l/6v5l_protein_processed_fix.pdb +0 -0
  18. 6v5l/6v5l_rdkit_ligand.pdb +63 -0
6uwp/6uwp_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:17:02 2021
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+ ###
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6uwp/6uwp_ligand.sdf ADDED
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+ $$$$
6uwp/6uwp_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uwp/6uwp_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uwp/6uwp_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uwp/6uwp_rdkit_ligand.pdb ADDED
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+ COMPND 6uwp_ligand
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+ HETATM 1 C1 UNL 1 -5.680 0.269 -1.667 1.00 0.00 C
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+ HETATM 2 C2 UNL 1 -1.141 0.997 0.769 1.00 0.00 C
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+ HETATM 3 C3 UNL 1 7.068 0.003 -0.205 1.00 0.00 C
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+ HETATM 4 N1 UNL 1 4.953 0.917 -1.646 1.00 0.00 N
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+ HETATM 5 C4 UNL 1 -2.352 -0.460 -0.865 1.00 0.00 C
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+ HETATM 6 C5 UNL 1 1.926 1.964 2.196 1.00 0.00 C
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+ HETATM 7 C6 UNL 1 4.722 0.118 -0.588 1.00 0.00 C
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+ HETATM 8 C7 UNL 1 6.206 1.260 -1.988 1.00 0.00 C
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+ HETATM 9 O1 UNL 1 -2.622 0.490 -1.607 1.00 0.00 O
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+ HETATM 10 N2 UNL 1 -3.109 -1.634 -0.910 1.00 0.00 N
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+ HETATM 11 C8 UNL 1 -4.226 -1.948 -1.704 1.00 0.00 C
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+ HETATM 12 C9 UNL 1 -5.477 -1.197 -1.484 1.00 0.00 C
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+ HETATM 13 C10 UNL 1 -5.505 -0.251 -0.277 1.00 0.00 C
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+ HETATM 14 C11 UNL 1 -6.717 -0.224 0.611 1.00 0.00 C
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+ HETATM 15 C12 UNL 1 -1.197 -0.371 0.108 1.00 0.00 C
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+ HETATM 16 C13 UNL 1 -0.103 0.560 -0.246 1.00 0.00 C
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+ HETATM 17 C14 UNL 1 1.280 0.403 0.321 1.00 0.00 C
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+ HETATM 18 N3 UNL 1 1.700 1.656 0.855 1.00 0.00 N
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+ HETATM 19 C15 UNL 1 1.526 -0.797 1.106 1.00 0.00 C
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+ HETATM 20 C16 UNL 1 1.229 -0.804 2.551 1.00 0.00 C
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+ HETATM 21 S1 UNL 1 1.649 0.718 3.421 1.00 0.00 S
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+ HETATM 22 N4 UNL 1 2.327 3.126 2.546 1.00 0.00 N
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+ HETATM 23 C17 UNL 1 2.206 0.160 -0.890 1.00 0.00 C
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+ HETATM 24 N5 UNL 1 3.411 -0.250 -0.217 1.00 0.00 N
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+ HETATM 25 C18 UNL 1 3.008 -1.089 0.880 1.00 0.00 C
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+ HETATM 26 N6 UNL 1 5.809 -0.313 0.100 1.00 0.00 N
28
+ HETATM 27 C19 UNL 1 7.301 0.813 -1.278 1.00 0.00 C
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+ HETATM 28 H1 UNL 1 -4.964 0.904 -2.187 1.00 0.00 H
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+ HETATM 29 H2 UNL 1 -6.760 0.540 -1.942 1.00 0.00 H
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+ HETATM 30 H3 UNL 1 -1.863 1.770 0.520 1.00 0.00 H
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+ HETATM 31 H4 UNL 1 -0.895 0.943 1.848 1.00 0.00 H
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+ HETATM 32 H5 UNL 1 7.912 -0.365 0.374 1.00 0.00 H
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+ HETATM 33 H6 UNL 1 6.376 1.897 -2.833 1.00 0.00 H
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+ HETATM 34 H7 UNL 1 -2.800 -2.435 -0.236 1.00 0.00 H
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+ HETATM 35 H8 UNL 1 -4.487 -3.046 -1.531 1.00 0.00 H
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+ HETATM 36 H9 UNL 1 -3.954 -1.982 -2.815 1.00 0.00 H
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+ HETATM 37 H10 UNL 1 -6.454 -1.829 -1.467 1.00 0.00 H
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+ HETATM 38 H11 UNL 1 -4.533 -0.150 0.237 1.00 0.00 H
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+ HETATM 39 H12 UNL 1 -6.491 -0.427 1.668 1.00 0.00 H
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+ HETATM 40 H13 UNL 1 -7.146 0.813 0.531 1.00 0.00 H
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+ HETATM 41 H14 UNL 1 -7.481 -0.937 0.240 1.00 0.00 H
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+ HETATM 45 H18 UNL 1 0.985 -1.654 0.637 1.00 0.00 H
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+ HETATM 47 H20 UNL 1 1.851 -1.615 3.031 1.00 0.00 H
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+ HETATM 48 H21 UNL 1 2.483 3.845 1.812 1.00 0.00 H
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+ HETATM 49 H22 UNL 1 1.836 -0.689 -1.479 1.00 0.00 H
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+ HETATM 50 H23 UNL 1 2.327 1.086 -1.483 1.00 0.00 H
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+ HETATM 51 H24 UNL 1 3.587 -0.882 1.819 1.00 0.00 H
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+ HETATM 52 H25 UNL 1 3.181 -2.170 0.665 1.00 0.00 H
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+ HETATM 53 H26 UNL 1 8.321 1.082 -1.543 1.00 0.00 H
55
+ CONECT 1 12 13 28 29
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+ CONECT 2 15 16 30 31
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+ CONECT 3 26 26 27 32
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+ CONECT 4 7 7 8
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+ CONECT 5 9 9 10 15
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+ CONECT 6 18 21 22 22
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+ CONECT 7 24 26
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+ CONECT 11 12 35 36
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+ CONECT 22 48
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+ CONECT 23 24 49 50
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+ CONECT 24 25
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+ CONECT 25 51 52
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+ CONECT 27 53
79
+ END
6uwv/6uwv_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:17:02 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 6uwv_ligand
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+ 60 64 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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24
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25
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26
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29
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30
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31
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32
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33
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36
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37
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38
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39
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40
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41
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42
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43
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44
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45
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46
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47
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48
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49
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51
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52
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
+ @<TRIPOS>BOND
74
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+ @<TRIPOS>SUBSTRUCTURE
139
+ 1 QK7 1
140
+
6uwv/6uwv_ligand.sdf ADDED
@@ -0,0 +1,128 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6uwv_ligand
2
+ -I-interpret-
3
+
4
+ 59 63 0 0 0 0 0 0 0 0999 V2000
5
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+ 26 59 1 0 0 0
127
+ M END
128
+ $$$$
6uwv/6uwv_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uwv/6uwv_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uwv/6uwv_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6uwv/6uwv_rdkit_ligand.pdb ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6uwv_ligand
2
+ HETATM 1 C1 UNL 1 6.624 0.589 0.808 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -0.038 1.383 0.878 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -7.667 0.265 2.227 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -1.792 0.216 -2.850 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -5.244 -0.022 0.907 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -6.588 1.067 2.521 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -7.496 -0.682 1.256 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -3.732 -1.131 -0.797 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -2.819 0.619 0.469 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -1.633 -2.315 -1.497 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 -0.469 -0.046 0.538 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 -2.281 -1.439 -0.494 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 0.750 0.501 -0.041 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 6.363 1.057 -0.575 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 5.225 0.358 0.190 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -1.712 -0.083 -0.338 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 6.867 0.286 -1.763 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 1.980 -0.747 1.686 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 2.607 -0.926 -0.678 1.00 0.00 C
21
+ HETATM 20 C20 UNL 1 4.172 1.175 0.852 1.00 0.00 C
22
+ HETATM 21 C21 UNL 1 2.144 0.023 0.438 1.00 0.00 C
23
+ HETATM 22 N1 UNL 1 -6.313 -0.799 0.633 1.00 0.00 N
24
+ HETATM 23 N2 UNL 1 -5.426 0.917 1.876 1.00 0.00 N
25
+ HETATM 24 N3 UNL 1 -1.559 0.666 -1.545 1.00 0.00 N
26
+ HETATM 25 N4 UNL 1 -4.007 -0.164 0.238 1.00 0.00 N
27
+ HETATM 26 N5 UNL 1 -2.047 0.992 -3.840 1.00 0.00 N
28
+ HETATM 27 O1 UNL 1 2.908 1.114 0.447 1.00 0.00 O
29
+ HETATM 28 S1 UNL 1 -1.727 -1.560 -3.148 1.00 0.00 S
30
+ HETATM 29 H1 UNL 1 7.306 -0.251 0.924 1.00 0.00 H
31
+ HETATM 30 H2 UNL 1 6.731 1.355 1.594 1.00 0.00 H
32
+ HETATM 31 H3 UNL 1 -0.552 2.226 0.403 1.00 0.00 H
33
+ HETATM 32 H4 UNL 1 0.311 1.589 1.904 1.00 0.00 H
34
+ HETATM 33 H5 UNL 1 -8.610 0.365 2.730 1.00 0.00 H
35
+ HETATM 34 H6 UNL 1 -6.727 1.820 3.295 1.00 0.00 H
36
+ HETATM 35 H7 UNL 1 -8.325 -1.343 0.987 1.00 0.00 H
37
+ HETATM 36 H8 UNL 1 -4.372 -2.032 -0.723 1.00 0.00 H
38
+ HETATM 37 H9 UNL 1 -3.847 -0.608 -1.767 1.00 0.00 H
39
+ HETATM 38 H10 UNL 1 -2.543 0.698 1.538 1.00 0.00 H
40
+ HETATM 39 H11 UNL 1 -2.987 1.643 0.107 1.00 0.00 H
41
+ HETATM 40 H12 UNL 1 -0.611 -2.529 -1.192 1.00 0.00 H
42
+ HETATM 41 H13 UNL 1 -2.212 -3.263 -1.556 1.00 0.00 H
43
+ HETATM 42 H14 UNL 1 -0.497 -0.796 1.347 1.00 0.00 H
44
+ HETATM 43 H15 UNL 1 -2.270 -1.939 0.496 1.00 0.00 H
45
+ HETATM 44 H16 UNL 1 0.766 0.762 -1.118 1.00 0.00 H
46
+ HETATM 45 H17 UNL 1 6.261 2.144 -0.719 1.00 0.00 H
47
+ HETATM 46 H18 UNL 1 5.089 -0.728 -0.007 1.00 0.00 H
48
+ HETATM 47 H19 UNL 1 6.102 0.399 -2.570 1.00 0.00 H
49
+ HETATM 48 H20 UNL 1 7.770 0.839 -2.145 1.00 0.00 H
50
+ HETATM 49 H21 UNL 1 7.115 -0.752 -1.545 1.00 0.00 H
51
+ HETATM 50 H22 UNL 1 1.197 -0.319 2.378 1.00 0.00 H
52
+ HETATM 51 H23 UNL 1 1.583 -1.773 1.440 1.00 0.00 H
53
+ HETATM 52 H24 UNL 1 2.871 -0.890 2.290 1.00 0.00 H
54
+ HETATM 53 H25 UNL 1 1.722 -1.297 -1.269 1.00 0.00 H
55
+ HETATM 54 H26 UNL 1 3.045 -1.851 -0.258 1.00 0.00 H
56
+ HETATM 55 H27 UNL 1 3.237 -0.423 -1.426 1.00 0.00 H
57
+ HETATM 56 H28 UNL 1 4.503 2.257 0.702 1.00 0.00 H
58
+ HETATM 57 H29 UNL 1 4.301 1.084 1.984 1.00 0.00 H
59
+ HETATM 58 H30 UNL 1 -1.234 1.668 -1.436 1.00 0.00 H
60
+ HETATM 59 H31 UNL 1 -2.214 0.636 -4.785 1.00 0.00 H
61
+ CONECT 1 14 15 29 30
62
+ CONECT 2 11 13 31 32
63
+ CONECT 3 6 6 7 33
64
+ CONECT 4 24 26 26 28
65
+ CONECT 5 22 23 23 25
66
+ CONECT 6 23 34
67
+ CONECT 7 22 22 35
68
+ CONECT 8 12 25 36 37
69
+ CONECT 9 16 25 38 39
70
+ CONECT 10 12 28 40 41
71
+ CONECT 11 13 16 42
72
+ CONECT 12 16 43
73
+ CONECT 13 21 44
74
+ CONECT 14 15 17 45
75
+ CONECT 15 20 46
76
+ CONECT 16 24
77
+ CONECT 17 47 48 49
78
+ CONECT 18 21 50 51 52
79
+ CONECT 19 21 53 54 55
80
+ CONECT 20 27 56 57
81
+ CONECT 21 27
82
+ CONECT 24 58
83
+ CONECT 26 59
84
+ END
6v5l/6v5l_ligand.mol2 ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:33 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6v5l_ligand
7
+ 40 42 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C5 10.4120 1.4000 -4.8790 C.ar 1 QPD -0.0783
14
+ 2 O2 9.0190 5.9040 -10.9920 O.2 1 QPD -0.3880
15
+ 3 C16 10.1590 2.2690 -14.4440 C.ar 1 QPD -0.0679
16
+ 4 C14 10.5380 3.5140 -12.4160 C.ar 1 QPD 0.0245
17
+ 5 C8 10.8300 3.7760 -8.4810 C.2 1 QPD 0.2162
18
+ 6 C4 10.7670 2.0890 -6.0320 C.ar 1 QPD -0.0730
19
+ 7 N1 9.1460 5.1000 -5.8730 N.pl3 1 QPD -0.2700
20
+ 8 C3 10.4770 4.1610 -7.2570 C.2 1 QPD 0.0548
21
+ 9 O1 11.0520 2.5930 -8.7330 O.2 1 QPD -0.3978
22
+ 10 C2 9.7810 5.2700 -7.0280 C.2 1 QPD 0.0494
23
+ 11 C7 9.0740 3.2840 -4.2780 C.ar 1 QPD -0.0418
24
+ 12 C12 8.9340 4.6800 -11.0940 C.2 1 QPD 0.2348
25
+ 13 C18 12.1500 3.6010 -14.2030 C.ar 1 QPD -0.0679
26
+ 14 C6 9.5500 2.0130 -3.9800 C.ar 1 QPD -0.0756
27
+ 15 C11 10.1830 3.7970 -11.1030 C.3 1 QPD 0.1242
28
+ 16 C15 9.7450 2.6620 -13.1750 C.ar 1 QPD -0.0525
29
+ 17 C17 11.3620 2.7370 -14.9560 C.ar 1 QPD -0.0684
30
+ 18 C19 11.7360 3.9910 -12.9360 C.ar 1 QPD -0.0525
31
+ 19 C4A 10.2770 3.3080 -6.2580 C.ar 1 QPD -0.0082
32
+ 20 C7A 9.4460 3.8950 -5.3990 C.ar 1 QPD 0.0691
33
+ 21 N9 10.9800 4.7730 -9.3650 N.am 1 QPD -0.2563
34
+ 22 N10 11.2780 4.4920 -10.4100 N.4 1 QPD 0.3881
35
+ 23 N13 7.7820 4.0210 -11.1840 N.am 1 QPD -0.2946
36
+ 24 H1 10.7994 0.4062 -4.6858 H 1 QPD 0.0519
37
+ 25 H2 9.5432 1.5983 -15.0322 H 1 QPD 0.0600
38
+ 26 H3 11.4426 1.6352 -6.7480 H 1 QPD 0.0537
39
+ 27 H4 8.5255 5.7867 -5.4210 H 1 QPD 0.2319
40
+ 28 H5 9.7390 6.1514 -7.6662 H 1 QPD 0.1063
41
+ 29 H6 8.3959 3.7801 -3.5931 H 1 QPD 0.0548
42
+ 30 H7 13.0868 3.9698 -14.6048 H 1 QPD 0.0600
43
+ 31 H8 9.2547 1.5112 -3.0656 H 1 QPD 0.0533
44
+ 32 H9 9.9662 2.8549 -10.5781 H 1 QPD 0.1269
45
+ 33 H10 8.8024 2.3030 -12.7779 H 1 QPD 0.0563
46
+ 34 H11 11.6871 2.4288 -15.9431 H 1 QPD 0.0561
47
+ 35 H12 12.3479 4.6685 -12.3515 H 1 QPD 0.0563
48
+ 36 H13 10.8325 5.7270 -9.1041 H 1 QPD 0.2363
49
+ 37 H14 11.5133 5.3281 -10.9214 H 1 QPD 0.2323
50
+ 38 H15 12.0814 3.8845 -10.3712 H 1 QPD 0.2323
51
+ 39 H16 7.7811 3.0243 -11.2649 H 1 QPD 0.1818
52
+ 40 H17 6.9168 4.5223 -11.1708 H 1 QPD 0.1818
53
+ @<TRIPOS>BOND
54
+ 1 6 1 ar
55
+ 2 1 14 ar
56
+ 3 12 2 2
57
+ 4 16 3 ar
58
+ 5 3 17 ar
59
+ 6 15 4 1
60
+ 7 4 16 ar
61
+ 8 4 18 ar
62
+ 9 5 8 1
63
+ 10 5 9 2
64
+ 11 21 5 am
65
+ 12 19 6 ar
66
+ 13 10 7 1
67
+ 14 20 7 1
68
+ 15 8 10 2
69
+ 16 8 19 1
70
+ 17 11 14 ar
71
+ 18 20 11 ar
72
+ 19 15 12 1
73
+ 20 12 23 am
74
+ 21 13 17 ar
75
+ 22 18 13 ar
76
+ 23 22 15 1
77
+ 24 19 20 ar
78
+ 25 21 22 1
79
+ 26 1 24 1
80
+ 27 3 25 1
81
+ 28 6 26 1
82
+ 29 7 27 1
83
+ 30 10 28 1
84
+ 31 11 29 1
85
+ 32 13 30 1
86
+ 33 14 31 1
87
+ 34 15 32 1
88
+ 35 16 33 1
89
+ 36 17 34 1
90
+ 37 18 35 1
91
+ 38 21 36 1
92
+ 39 22 37 1
93
+ 40 22 38 1
94
+ 41 23 39 1
95
+ 42 23 40 1
96
+ @<TRIPOS>SUBSTRUCTURE
97
+ 1 QPD 1
98
+
6v5l/6v5l_ligand.sdf ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6v5l_ligand
2
+ -I-interpret-
3
+
4
+ 39 41 0 0 0 0 0 0 0 0999 V2000
5
+ 10.4120 1.4000 -4.8790 C 0 0 0 0 0
6
+ 9.0190 5.9040 -10.9920 O 0 0 0 0 0
7
+ 10.1590 2.2690 -14.4440 C 0 0 0 0 0
8
+ 10.5380 3.5140 -12.4160 C 0 0 0 0 0
9
+ 10.8300 3.7760 -8.4810 C 0 0 0 0 0
10
+ 10.7670 2.0890 -6.0320 C 0 0 0 0 0
11
+ 9.1460 5.1000 -5.8730 N 0 0 0 0 0
12
+ 10.4770 4.1610 -7.2570 C 0 0 0 0 0
13
+ 11.0520 2.5930 -8.7330 O 0 0 0 0 0
14
+ 9.7810 5.2700 -7.0280 C 0 0 0 0 0
15
+ 9.0740 3.2840 -4.2780 C 0 0 0 0 0
16
+ 8.9340 4.6800 -11.0940 C 0 0 0 0 0
17
+ 12.1500 3.6010 -14.2030 C 0 0 0 0 0
18
+ 9.5500 2.0130 -3.9800 C 0 0 0 0 0
19
+ 10.1830 3.7970 -11.1030 C 0 0 0 0 0
20
+ 9.7450 2.6620 -13.1750 C 0 0 0 0 0
21
+ 11.3620 2.7370 -14.9560 C 0 0 0 0 0
22
+ 11.7360 3.9910 -12.9360 C 0 0 0 0 0
23
+ 10.2770 3.3080 -6.2580 C 0 0 0 0 0
24
+ 9.4460 3.8950 -5.3990 C 0 0 0 0 0
25
+ 10.9800 4.7730 -9.3650 N 0 0 0 0 0
26
+ 11.2780 4.4920 -10.4100 N 0 3 0 0 0
27
+ 7.7820 4.0210 -11.1840 N 0 0 0 0 0
28
+ 10.8015 0.4007 -4.6847 H 0 0 0 0 0
29
+ 9.5398 1.5946 -15.0355 H 0 0 0 0 0
30
+ 11.4463 1.6327 -6.7520 H 0 0 0 0 0
31
+ 9.7390 6.1522 -7.6668 H 0 0 0 0 0
32
+ 8.3921 3.7828 -3.5893 H 0 0 0 0 0
33
+ 13.0920 3.9718 -14.6071 H 0 0 0 0 0
34
+ 9.2531 1.5084 -3.0606 H 0 0 0 0 0
35
+ 9.9796 2.8599 -10.5848 H 0 0 0 0 0
36
+ 8.7972 2.3010 -12.7757 H 0 0 0 0 0
37
+ 11.6889 2.4271 -15.9486 H 0 0 0 0 0
38
+ 12.3513 4.6722 -12.3483 H 0 0 0 0 0
39
+ 10.8296 5.7461 -9.0989 H 0 0 0 0 0
40
+ 11.5030 5.3429 -10.9256 H 0 0 0 0 0
41
+ 12.0834 3.8678 -10.3634 H 0 0 0 0 0
42
+ 6.8995 4.5323 -11.1705 H 0 0 0 0 0
43
+ 7.7811 3.0043 -11.2665 H 0 0 0 0 0
44
+ 6 1 4 0 0 0
45
+ 1 14 4 0 0 0
46
+ 12 2 2 0 0 0
47
+ 16 3 4 0 0 0
48
+ 3 17 4 0 0 0
49
+ 15 4 1 0 0 0
50
+ 4 16 4 0 0 0
51
+ 4 18 4 0 0 0
52
+ 5 8 1 0 0 0
53
+ 5 9 2 0 0 0
54
+ 21 5 1 0 0 0
55
+ 19 6 4 0 0 0
56
+ 10 7 4 0 0 0
57
+ 20 7 4 0 0 0
58
+ 8 10 4 0 0 0
59
+ 8 19 4 0 0 0
60
+ 11 14 4 0 0 0
61
+ 20 11 4 0 0 0
62
+ 15 12 1 0 0 0
63
+ 12 23 1 0 0 0
64
+ 13 17 4 0 0 0
65
+ 18 13 4 0 0 0
66
+ 22 15 1 0 0 0
67
+ 19 20 4 0 0 0
68
+ 21 22 1 0 0 0
69
+ 1 24 1 0 0 0
70
+ 3 25 1 0 0 0
71
+ 6 26 1 0 0 0
72
+ 10 27 1 0 0 0
73
+ 11 28 1 0 0 0
74
+ 13 29 1 0 0 0
75
+ 14 30 1 0 0 0
76
+ 15 31 1 0 0 0
77
+ 16 32 1 0 0 0
78
+ 17 33 1 0 0 0
79
+ 18 34 1 0 0 0
80
+ 21 35 1 0 0 0
81
+ 22 36 1 0 0 0
82
+ 22 37 1 0 0 0
83
+ 23 38 1 0 0 0
84
+ 23 39 1 0 0 0
85
+ M END
86
+ $$$$
6v5l/6v5l_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6v5l/6v5l_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6v5l/6v5l_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6v5l/6v5l_rdkit_ligand.pdb ADDED
@@ -0,0 +1,63 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6v5l_ligand
2
+ HETATM 1 C1 UNL 1 -5.076 1.868 -0.158 1.00 0.00 C
3
+ HETATM 2 O1 UNL 1 0.702 -2.064 -0.048 1.00 0.00 O
4
+ HETATM 3 C2 UNL 1 3.940 2.335 -0.668 1.00 0.00 C
5
+ HETATM 4 C3 UNL 1 3.247 0.370 0.501 1.00 0.00 C
6
+ HETATM 5 C4 UNL 1 -1.019 -0.117 0.267 1.00 0.00 C
7
+ HETATM 6 C5 UNL 1 -3.795 1.342 -0.021 1.00 0.00 C
8
+ HETATM 7 N1 UNL 1 -4.071 -2.122 -0.187 1.00 0.00 N
9
+ HETATM 8 C6 UNL 1 -2.340 -0.716 0.074 1.00 0.00 C
10
+ HETATM 9 O2 UNL 1 -0.638 0.760 -0.546 1.00 0.00 O
11
+ HETATM 10 C7 UNL 1 -2.718 -2.035 -0.023 1.00 0.00 C
12
+ HETATM 11 C8 UNL 1 -5.877 -0.392 -0.337 1.00 0.00 C
13
+ HETATM 12 C9 UNL 1 1.891 -1.650 0.068 1.00 0.00 C
14
+ HETATM 13 C10 UNL 1 5.580 0.943 0.308 1.00 0.00 C
15
+ HETATM 14 C11 UNL 1 -6.097 0.975 -0.314 1.00 0.00 C
16
+ HETATM 15 C12 UNL 1 2.228 -0.581 1.026 1.00 0.00 C
17
+ HETATM 16 C13 UNL 1 2.934 1.493 -0.217 1.00 0.00 C
18
+ HETATM 17 C14 UNL 1 5.274 2.084 -0.420 1.00 0.00 C
19
+ HETATM 18 C15 UNL 1 4.573 0.116 0.751 1.00 0.00 C
20
+ HETATM 19 C16 UNL 1 -3.536 0.003 -0.039 1.00 0.00 C
21
+ HETATM 20 C17 UNL 1 -4.588 -0.876 -0.200 1.00 0.00 C
22
+ HETATM 21 N2 UNL 1 -0.145 -0.472 1.324 1.00 0.00 N
23
+ HETATM 22 N3 UNL 1 1.100 0.060 1.578 1.00 0.00 N1+
24
+ HETATM 23 N4 UNL 1 2.880 -2.250 -0.759 1.00 0.00 N
25
+ HETATM 24 H1 UNL 1 -5.261 2.934 -0.141 1.00 0.00 H
26
+ HETATM 25 H2 UNL 1 3.721 3.236 -1.237 1.00 0.00 H
27
+ HETATM 26 H3 UNL 1 -2.950 2.013 0.110 1.00 0.00 H
28
+ HETATM 27 H4 UNL 1 -4.652 -2.995 -0.288 1.00 0.00 H
29
+ HETATM 28 H5 UNL 1 -2.066 -2.881 0.023 1.00 0.00 H
30
+ HETATM 29 H6 UNL 1 -6.730 -1.016 -0.463 1.00 0.00 H
31
+ HETATM 30 H7 UNL 1 6.620 0.741 0.506 1.00 0.00 H
32
+ HETATM 31 H8 UNL 1 -7.098 1.363 -0.425 1.00 0.00 H
33
+ HETATM 32 H9 UNL 1 2.775 -1.148 1.868 1.00 0.00 H
34
+ HETATM 33 H10 UNL 1 1.918 1.709 -0.418 1.00 0.00 H
35
+ HETATM 34 H11 UNL 1 6.068 2.722 -0.758 1.00 0.00 H
36
+ HETATM 35 H12 UNL 1 4.903 -0.756 1.319 1.00 0.00 H
37
+ HETATM 36 H13 UNL 1 -0.510 -1.226 1.963 1.00 0.00 H
38
+ HETATM 37 H14 UNL 1 1.208 0.035 2.646 1.00 0.00 H
39
+ HETATM 38 H15 UNL 1 1.110 1.118 1.406 1.00 0.00 H
40
+ HETATM 39 H16 UNL 1 3.856 -1.924 -0.687 1.00 0.00 H
41
+ HETATM 40 H17 UNL 1 2.637 -2.998 -1.425 1.00 0.00 H
42
+ CONECT 1 6 6 14 24
43
+ CONECT 2 12 12
44
+ CONECT 3 16 16 17 25
45
+ CONECT 4 15 16 18 18
46
+ CONECT 5 8 9 9 21
47
+ CONECT 6 19 26
48
+ CONECT 7 10 20 27
49
+ CONECT 8 10 10 19
50
+ CONECT 10 28
51
+ CONECT 11 14 14 20 29
52
+ CONECT 12 15 23
53
+ CONECT 13 17 17 18 30
54
+ CONECT 14 31
55
+ CONECT 15 22 32
56
+ CONECT 16 33
57
+ CONECT 17 34
58
+ CONECT 18 35
59
+ CONECT 19 20 20
60
+ CONECT 21 22 36
61
+ CONECT 22 37 38
62
+ CONECT 23 39 40
63
+ END