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THU-ATOM
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PDBbind_test

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linbc20 commited on
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26785af
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1 Parent(s): 8f61a89

Add batch 22

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  1. 6oxs/6oxs_ligand.mol2 +191 -0
  2. 6oxs/6oxs_ligand.sdf +181 -0
  3. 6oxs/6oxs_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6oxs/6oxs_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6oxs/6oxs_protein_processed_fix.pdb +0 -0
  6. 6oxs/6oxs_rdkit_ligand.pdb +123 -0
  7. 6oxt/6oxt_ligand.mol2 +197 -0
  8. 6oxt/6oxt_ligand.sdf +187 -0
  9. 6oxt/6oxt_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6oxt/6oxt_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6oxt/6oxt_protein_processed_fix.pdb +0 -0
  12. 6oxt/6oxt_rdkit_ligand.pdb +127 -0
  13. 6oxu/6oxu_ligand.mol2 +185 -0
  14. 6oxu/6oxu_ligand.sdf +175 -0
  15. 6oxu/6oxu_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6oxu/6oxu_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6oxu/6oxu_protein_processed_fix.pdb +0 -0
  18. 6oxu/6oxu_rdkit_ligand.pdb +121 -0
  19. 6oxv/6oxv_ligand.mol2 +191 -0
  20. 6oxv/6oxv_ligand.sdf +181 -0
  21. 6oxv/6oxv_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6oxv/6oxv_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6oxv/6oxv_protein_processed_fix.pdb +0 -0
  24. 6oxv/6oxv_rdkit_ligand.pdb +125 -0
  25. 6oxw/6oxw_ligand.mol2 +215 -0
  26. 6oxw/6oxw_ligand.sdf +205 -0
  27. 6oxw/6oxw_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6oxw/6oxw_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6oxw/6oxw_protein_processed_fix.pdb +0 -0
  30. 6oxw/6oxw_rdkit_ligand.pdb +137 -0
  31. 6oxx/6oxx_ligand.mol2 +193 -0
  32. 6oxx/6oxx_ligand.sdf +183 -0
  33. 6oxx/6oxx_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6oxx/6oxx_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6oxx/6oxx_protein_processed_fix.pdb +0 -0
  36. 6oxx/6oxx_rdkit_ligand.pdb +125 -0
  37. 6oxy/6oxy_ligand.mol2 +181 -0
  38. 6oxy/6oxy_ligand.sdf +171 -0
  39. 6oxy/6oxy_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6oxy/6oxy_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6oxy/6oxy_protein_processed_fix.pdb +0 -0
  42. 6oxy/6oxy_rdkit_ligand.pdb +119 -0
  43. 6oxz/6oxz_ligand.mol2 +187 -0
  44. 6oxz/6oxz_ligand.sdf +177 -0
  45. 6oxz/6oxz_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6oxz/6oxz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6oxz/6oxz_protein_processed_fix.pdb +0 -0
  48. 6oxz/6oxz_rdkit_ligand.pdb +123 -0
  49. 6oy0/6oy0_ligand.mol2 +211 -0
  50. 6oy0/6oy0_ligand.sdf +201 -0
6oxs/6oxs_ligand.mol2 ADDED
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+ $$$$
6oxs/6oxs_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxs/6oxs_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxs/6oxs_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxs/6oxs_rdkit_ligand.pdb ADDED
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1
+ COMPND 6oxs_ligand
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+ HETATM 1 C1 UNL 1 -2.809 -0.860 -3.390 1.00 0.00 C
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+ CONECT 34 85
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+ CONECT 39 86
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+ END
6oxt/6oxt_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:15:52 2021
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+ ###
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+
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+ $$$$
6oxt/6oxt_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxt/6oxt_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxt/6oxt_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxt/6oxt_rdkit_ligand.pdb ADDED
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1
+ COMPND 6oxt_ligand
2
+ HETATM 1 C1 UNL 1 -0.817 -0.857 0.080 1.00 0.00 C
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+ HETATM 2 C2 UNL 1 -2.223 -0.739 0.666 1.00 0.00 C
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+ HETATM 6 C6 UNL 1 -5.621 4.911 -0.031 1.00 0.00 C
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+ HETATM 7 C7 UNL 1 -6.931 3.133 -0.398 1.00 0.00 C
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+ HETATM 8 C8 UNL 1 -2.967 -2.012 0.522 1.00 0.00 C
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+ HETATM 16 C16 UNL 1 -0.000 -1.799 0.861 1.00 0.00 C
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19
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20
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21
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28
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29
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31
+ HETATM 30 C30 UNL 1 5.347 3.239 -0.383 1.00 0.00 C
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33
+ HETATM 32 N2 UNL 1 -2.916 0.396 0.097 1.00 0.00 N
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+ HETATM 42 H1 UNL 1 -0.405 0.202 0.204 1.00 0.00 H
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+ HETATM 87 H46 UNL 1 -3.163 0.363 -0.909 1.00 0.00 H
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+ HETATM 88 H47 UNL 1 -0.069 -0.934 -1.747 1.00 0.00 H
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+ HETATM 89 H48 UNL 1 6.401 1.959 0.585 1.00 0.00 H
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+ CONECT 1 2 16 35 42
92
+ CONECT 2 8 32 43
93
+ CONECT 3 32 36 36 37
94
+ CONECT 4 5 17 37 44
95
+ CONECT 5 38 45 46
96
+ CONECT 6 17 38 39 47
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+ CONECT 8 19 50 51
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100
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101
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102
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103
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104
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105
+ CONECT 15 27 31 62 63
106
+ CONECT 16 31 64 65
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108
+ CONECT 18 67 68
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+ CONECT 19 20 20 24
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+ CONECT 20 21 69
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113
+ CONECT 23 24 24 72
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115
+ CONECT 25 30 74 75 76
116
+ CONECT 26 28 77 78 79
117
+ CONECT 27 28 29 80
118
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119
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120
+ CONECT 30 40 86
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+ CONECT 35 88
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+ CONECT 40 89
127
+ END
6oxu/6oxu_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:52 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 6oxu_ligand
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+ 83 86 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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+ 9 C01 66.7680 51.5690 13.4310 C.ar 1 NE7 -0.0149
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+ 13 C05 67.3270 54.0440 14.1460 C.ar 1 NE7 -0.0419
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+ 17 C23 74.0220 60.3610 20.4190 C.3 1 NE7 0.0449
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6oxu/6oxu_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxu/6oxu_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxu/6oxu_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxu/6oxu_rdkit_ligand.pdb ADDED
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+ HETATM 51 H10 UNL 1 1.006 -2.889 1.348 1.00 0.00 H
53
+ HETATM 52 H11 UNL 1 -6.457 2.750 -0.761 1.00 0.00 H
54
+ HETATM 53 H12 UNL 1 -4.341 2.570 0.446 1.00 0.00 H
55
+ HETATM 54 H13 UNL 1 -2.491 0.821 -2.980 1.00 0.00 H
56
+ HETATM 55 H14 UNL 1 -4.642 1.020 -4.163 1.00 0.00 H
57
+ HETATM 56 H15 UNL 1 -3.469 0.448 1.464 1.00 0.00 H
58
+ HETATM 57 H16 UNL 1 -2.822 -1.236 1.549 1.00 0.00 H
59
+ HETATM 58 H17 UNL 1 0.354 0.170 0.122 1.00 0.00 H
60
+ HETATM 59 H18 UNL 1 -0.034 -1.001 1.408 1.00 0.00 H
61
+ HETATM 60 H19 UNL 1 3.511 2.773 0.611 1.00 0.00 H
62
+ HETATM 61 H20 UNL 1 4.973 2.170 -1.959 1.00 0.00 H
63
+ HETATM 62 H21 UNL 1 4.009 3.650 -1.565 1.00 0.00 H
64
+ HETATM 63 H22 UNL 1 1.118 -5.256 -1.400 1.00 0.00 H
65
+ HETATM 64 H23 UNL 1 2.914 -6.697 -2.056 1.00 0.00 H
66
+ HETATM 65 H24 UNL 1 5.115 -6.440 -1.049 1.00 0.00 H
67
+ HETATM 66 H25 UNL 1 5.499 -4.678 0.665 1.00 0.00 H
68
+ HETATM 67 H26 UNL 1 3.643 -3.204 1.363 1.00 0.00 H
69
+ HETATM 68 H27 UNL 1 -8.663 0.683 -3.446 1.00 0.00 H
70
+ HETATM 69 H28 UNL 1 -8.143 1.175 -1.736 1.00 0.00 H
71
+ HETATM 70 H29 UNL 1 -7.158 -0.009 -2.628 1.00 0.00 H
72
+ HETATM 71 H30 UNL 1 -2.330 1.028 5.485 1.00 0.00 H
73
+ HETATM 72 H31 UNL 1 -0.612 1.489 5.139 1.00 0.00 H
74
+ HETATM 73 H32 UNL 1 -1.857 2.770 5.169 1.00 0.00 H
75
+ HETATM 74 H33 UNL 1 -3.181 -0.166 3.644 1.00 0.00 H
76
+ HETATM 75 H34 UNL 1 -1.025 1.854 2.909 1.00 0.00 H
77
+ HETATM 76 H35 UNL 1 -2.756 2.218 3.156 1.00 0.00 H
78
+ HETATM 77 H36 UNL 1 -0.162 -0.410 3.706 1.00 0.00 H
79
+ HETATM 78 H37 UNL 1 -1.450 -0.933 4.786 1.00 0.00 H
80
+ HETATM 79 H38 UNL 1 -1.296 -1.822 3.266 1.00 0.00 H
81
+ HETATM 80 H39 UNL 1 -6.713 1.821 -4.357 1.00 0.00 H
82
+ HETATM 81 H40 UNL 1 1.901 -1.152 -2.107 1.00 0.00 H
83
+ HETATM 82 H41 UNL 1 -0.609 -1.679 -2.500 1.00 0.00 H
84
+ HETATM 83 H42 UNL 1 -8.440 3.075 -2.760 1.00 0.00 H
85
+ CONECT 1 2 16 35 42
86
+ CONECT 2 8 32 43
87
+ CONECT 3 32 36 36 37
88
+ CONECT 4 5 17 37 44
89
+ CONECT 5 38 45 46
90
+ CONECT 6 17 38 39 47
91
+ CONECT 7 18 39 48 49
92
+ CONECT 8 19 50 51
93
+ CONECT 9 10 10 14 30
94
+ CONECT 10 11 52
95
+ CONECT 11 12 12 53
96
+ CONECT 12 13 41
97
+ CONECT 13 14 14 54
98
+ CONECT 14 55
99
+ CONECT 15 27 31 56 57
100
+ CONECT 16 31 58 59
101
+ CONECT 17 18 60
102
+ CONECT 18 61 62
103
+ CONECT 19 20 20 24
104
+ CONECT 20 21 63
105
+ CONECT 21 22 22 64
106
+ CONECT 22 23 65
107
+ CONECT 23 24 24 66
108
+ CONECT 24 67
109
+ CONECT 25 30 68 69 70
110
+ CONECT 26 28 71 72 73
111
+ CONECT 27 28 29 74
112
+ CONECT 28 75 76
113
+ CONECT 29 77 78 79
114
+ CONECT 30 40 80
115
+ CONECT 31 41
116
+ CONECT 32 81
117
+ CONECT 33 41 41
118
+ CONECT 34 41 41
119
+ CONECT 35 82
120
+ CONECT 40 83
121
+ END
6oxv/6oxv_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:52 2021
3
+ ###
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+
5
+ @<TRIPOS>MOLECULE
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+ 6oxv_ligand
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+
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6oxv/6oxv_ligand.sdf ADDED
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1
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+ 41 86 1 0 0 0
180
+ M END
181
+ $$$$
6oxv/6oxv_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxv/6oxv_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxv/6oxv_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxv/6oxv_rdkit_ligand.pdb ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6oxv_ligand
2
+ HETATM 1 C1 UNL 1 2.894 1.992 -1.349 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 0.813 -0.085 0.121 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -3.902 -0.161 -0.401 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -6.547 -0.806 -2.610 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -7.342 0.292 -0.695 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -7.788 -0.788 0.257 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 7.043 -1.108 0.893 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 6.070 -0.704 1.783 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 4.725 -0.986 1.548 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 4.318 -1.675 0.426 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 5.310 -2.067 -0.447 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 6.645 -1.797 -0.232 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 2.182 -0.355 -1.881 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 3.230 0.699 -2.013 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 3.585 0.869 -3.474 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -0.492 -0.813 -0.115 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -1.621 -0.119 0.583 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 -6.070 -0.033 -1.428 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 -8.376 0.173 -1.793 1.00 0.00 C
21
+ HETATM 20 C20 UNL 1 -9.287 -0.790 0.022 1.00 0.00 C
22
+ HETATM 21 C21 UNL 1 -1.311 0.062 2.031 1.00 0.00 C
23
+ HETATM 22 C22 UNL 1 -2.427 0.722 2.769 1.00 0.00 C
24
+ HETATM 23 C23 UNL 1 -2.461 2.088 2.871 1.00 0.00 C
25
+ HETATM 24 C24 UNL 1 -3.488 2.742 3.561 1.00 0.00 C
26
+ HETATM 25 C25 UNL 1 -4.481 1.983 4.147 1.00 0.00 C
27
+ HETATM 26 C26 UNL 1 -4.464 0.616 4.056 1.00 0.00 C
28
+ HETATM 27 C27 UNL 1 -3.427 -0.013 3.361 1.00 0.00 C
29
+ HETATM 28 C28 UNL 1 8.485 -0.799 1.151 1.00 0.00 C
30
+ HETATM 29 C29 UNL 1 8.998 -1.771 2.166 1.00 0.00 C
31
+ HETATM 30 C30 UNL 1 2.472 1.470 -4.288 1.00 0.00 C
32
+ HETATM 31 C31 UNL 1 3.987 3.033 -1.522 1.00 0.00 C
33
+ HETATM 32 N1 UNL 1 1.819 -0.777 -0.605 1.00 0.00 N
34
+ HETATM 33 N2 UNL 1 -2.890 -0.787 0.369 1.00 0.00 N
35
+ HETATM 34 O1 UNL 1 1.982 -2.361 1.477 1.00 0.00 O
36
+ HETATM 35 O2 UNL 1 2.609 -3.274 -0.737 1.00 0.00 O
37
+ HETATM 36 O3 UNL 1 -0.393 -2.113 0.382 1.00 0.00 O
38
+ HETATM 37 O4 UNL 1 -3.676 0.977 -0.891 1.00 0.00 O
39
+ HETATM 38 O5 UNL 1 -5.135 -0.733 -0.648 1.00 0.00 O
40
+ HETATM 39 O6 UNL 1 -7.930 -0.910 -2.519 1.00 0.00 O
41
+ HETATM 40 O7 UNL 1 -9.542 -0.039 -1.098 1.00 0.00 O
42
+ HETATM 41 O8 UNL 1 8.611 0.527 1.560 1.00 0.00 O
43
+ HETATM 42 S1 UNL 1 2.626 -2.032 0.151 1.00 0.00 S
44
+ HETATM 43 H1 UNL 1 2.836 1.855 -0.226 1.00 0.00 H
45
+ HETATM 44 H2 UNL 1 1.971 2.406 -1.779 1.00 0.00 H
46
+ HETATM 45 H3 UNL 1 1.017 -0.150 1.227 1.00 0.00 H
47
+ HETATM 46 H4 UNL 1 0.685 0.932 -0.253 1.00 0.00 H
48
+ HETATM 47 H5 UNL 1 -6.092 -1.835 -2.563 1.00 0.00 H
49
+ HETATM 48 H6 UNL 1 -6.216 -0.368 -3.566 1.00 0.00 H
50
+ HETATM 49 H7 UNL 1 -7.343 1.300 -0.232 1.00 0.00 H
51
+ HETATM 50 H8 UNL 1 -7.533 -0.559 1.292 1.00 0.00 H
52
+ HETATM 51 H9 UNL 1 -7.414 -1.760 -0.099 1.00 0.00 H
53
+ HETATM 52 H10 UNL 1 6.410 -0.161 2.664 1.00 0.00 H
54
+ HETATM 53 H11 UNL 1 3.976 -0.667 2.245 1.00 0.00 H
55
+ HETATM 54 H12 UNL 1 4.959 -2.610 -1.331 1.00 0.00 H
56
+ HETATM 55 H13 UNL 1 7.392 -2.136 -0.962 1.00 0.00 H
57
+ HETATM 56 H14 UNL 1 1.261 -0.023 -2.429 1.00 0.00 H
58
+ HETATM 57 H15 UNL 1 2.574 -1.261 -2.440 1.00 0.00 H
59
+ HETATM 58 H16 UNL 1 4.181 0.329 -1.530 1.00 0.00 H
60
+ HETATM 59 H17 UNL 1 3.844 -0.110 -3.926 1.00 0.00 H
61
+ HETATM 60 H18 UNL 1 4.485 1.511 -3.609 1.00 0.00 H
62
+ HETATM 61 H19 UNL 1 -0.693 -0.861 -1.234 1.00 0.00 H
63
+ HETATM 62 H20 UNL 1 -1.704 0.888 0.068 1.00 0.00 H
64
+ HETATM 63 H21 UNL 1 -5.643 0.943 -1.761 1.00 0.00 H
65
+ HETATM 64 H22 UNL 1 -8.459 1.103 -2.392 1.00 0.00 H
66
+ HETATM 65 H23 UNL 1 -9.698 -1.817 -0.027 1.00 0.00 H
67
+ HETATM 66 H24 UNL 1 -9.758 -0.242 0.891 1.00 0.00 H
68
+ HETATM 67 H25 UNL 1 -0.397 0.740 2.091 1.00 0.00 H
69
+ HETATM 68 H26 UNL 1 -1.028 -0.858 2.565 1.00 0.00 H
70
+ HETATM 69 H27 UNL 1 -1.709 2.721 2.430 1.00 0.00 H
71
+ HETATM 70 H28 UNL 1 -3.529 3.819 3.650 1.00 0.00 H
72
+ HETATM 71 H29 UNL 1 -5.267 2.518 4.677 1.00 0.00 H
73
+ HETATM 72 H30 UNL 1 -5.250 0.056 4.523 1.00 0.00 H
74
+ HETATM 73 H31 UNL 1 -3.445 -1.102 3.311 1.00 0.00 H
75
+ HETATM 74 H32 UNL 1 9.021 -0.961 0.197 1.00 0.00 H
76
+ HETATM 75 H33 UNL 1 8.651 -1.486 3.168 1.00 0.00 H
77
+ HETATM 76 H34 UNL 1 10.124 -1.781 2.157 1.00 0.00 H
78
+ HETATM 77 H35 UNL 1 8.589 -2.775 1.940 1.00 0.00 H
79
+ HETATM 78 H36 UNL 1 2.749 2.493 -4.669 1.00 0.00 H
80
+ HETATM 79 H37 UNL 1 1.536 1.599 -3.730 1.00 0.00 H
81
+ HETATM 80 H38 UNL 1 2.294 0.872 -5.230 1.00 0.00 H
82
+ HETATM 81 H39 UNL 1 4.992 2.640 -1.292 1.00 0.00 H
83
+ HETATM 82 H40 UNL 1 3.922 3.547 -2.510 1.00 0.00 H
84
+ HETATM 83 H41 UNL 1 3.774 3.833 -0.771 1.00 0.00 H
85
+ HETATM 84 H42 UNL 1 -3.086 -1.735 0.774 1.00 0.00 H
86
+ HETATM 85 H43 UNL 1 -1.156 -2.345 0.940 1.00 0.00 H
87
+ HETATM 86 H44 UNL 1 8.822 1.148 0.813 1.00 0.00 H
88
+ CONECT 1 14 31 43 44
89
+ CONECT 2 16 32 45 46
90
+ CONECT 3 33 37 37 38
91
+ CONECT 4 18 39 47 48
92
+ CONECT 5 6 18 19 49
93
+ CONECT 6 20 50 51
94
+ CONECT 7 8 8 12 28
95
+ CONECT 8 9 52
96
+ CONECT 9 10 10 53
97
+ CONECT 10 11 42
98
+ CONECT 11 12 12 54
99
+ CONECT 12 55
100
+ CONECT 13 14 32 56 57
101
+ CONECT 14 15 58
102
+ CONECT 15 30 59 60
103
+ CONECT 16 17 36 61
104
+ CONECT 17 21 33 62
105
+ CONECT 18 38 63
106
+ CONECT 19 39 40 64
107
+ CONECT 20 40 65 66
108
+ CONECT 21 22 67 68
109
+ CONECT 22 23 23 27
110
+ CONECT 23 24 69
111
+ CONECT 24 25 25 70
112
+ CONECT 25 26 71
113
+ CONECT 26 27 27 72
114
+ CONECT 27 73
115
+ CONECT 28 29 41 74
116
+ CONECT 29 75 76 77
117
+ CONECT 30 78 79 80
118
+ CONECT 31 81 82 83
119
+ CONECT 32 42
120
+ CONECT 33 84
121
+ CONECT 34 42 42
122
+ CONECT 35 42 42
123
+ CONECT 36 85
124
+ CONECT 41 86
125
+ END
6oxw/6oxw_ligand.mol2 ADDED
@@ -0,0 +1,215 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:52 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6oxw_ligand
7
+ 98 101 1 0 0
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+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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+ 7 C01 66.4800 52.2320 12.9740 C.3 1 NFJ -0.0151
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6oxw/6oxw_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxw/6oxw_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxw/6oxw_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxw/6oxw_rdkit_ligand.pdb ADDED
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1
+ COMPND 6oxw_ligand
2
+ HETATM 1 C1 UNL 1 3.137 -0.844 3.064 1.00 0.00 C
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+ HETATM 28 C28 UNL 1 7.170 3.310 0.256 1.00 0.00 C
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35
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79
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84
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100
+ CONECT 1 14 30 43 44
101
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102
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103
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104
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105
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+ CONECT 15 29 65 66
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+ END
6oxx/6oxx_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:15:52 2021
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+ ###
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6oxx/6oxx_ligand.sdf ADDED
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+ $$$$
6oxx/6oxx_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxx/6oxx_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxx/6oxx_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxx/6oxx_rdkit_ligand.pdb ADDED
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1
+ COMPND 6oxx_ligand
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+ HETATM 1 C1 UNL 1 0.351 1.250 0.754 1.00 0.00 C
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+ HETATM 2 C2 UNL 1 -1.134 1.232 0.838 1.00 0.00 C
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+ HETATM 5 C5 UNL 1 -4.152 -3.351 -1.177 1.00 0.00 C
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+ HETATM 7 C7 UNL 1 -4.901 -5.118 1.830 1.00 0.00 C
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+ HETATM 8 C8 UNL 1 -1.671 2.050 1.985 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 6.232 -0.917 -0.702 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 5.650 0.154 -0.110 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 4.463 0.683 -0.591 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 3.819 0.154 -1.683 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 4.404 -0.926 -2.285 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 5.593 -1.470 -1.818 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 0.909 -1.215 -1.853 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 1.010 0.196 -0.026 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -5.390 -3.068 0.776 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 -4.663 -3.630 1.987 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 -1.392 3.491 2.001 1.00 0.00 C
21
+ HETATM 20 C20 UNL 1 -1.970 4.238 0.823 1.00 0.00 C
22
+ HETATM 21 C21 UNL 1 -1.383 5.636 0.791 1.00 0.00 C
23
+ HETATM 22 C22 UNL 1 -1.599 6.267 2.137 1.00 0.00 C
24
+ HETATM 23 C23 UNL 1 -2.545 5.466 3.009 1.00 0.00 C
25
+ HETATM 24 C24 UNL 1 -2.049 4.081 3.262 1.00 0.00 C
26
+ HETATM 25 C25 UNL 1 8.356 -0.730 0.610 1.00 0.00 C
27
+ HETATM 26 C26 UNL 1 0.108 -1.438 -3.096 1.00 0.00 C
28
+ HETATM 27 C27 UNL 1 0.128 -2.919 -3.465 1.00 0.00 C
29
+ HETATM 28 C28 UNL 1 7.502 -1.571 -0.277 1.00 0.00 C
30
+ HETATM 29 C29 UNL 1 -1.336 -0.981 -2.924 1.00 0.00 C
31
+ HETATM 30 N1 UNL 1 0.937 0.201 -1.440 1.00 0.00 N
32
+ HETATM 31 N2 UNL 1 -1.641 -0.129 1.090 1.00 0.00 N
33
+ HETATM 32 O1 UNL 1 2.470 2.351 -2.000 1.00 0.00 O
34
+ HETATM 33 O2 UNL 1 2.209 0.639 -3.698 1.00 0.00 O
35
+ HETATM 34 O3 UNL 1 0.822 2.504 0.440 1.00 0.00 O
36
+ HETATM 35 O4 UNL 1 -3.347 0.158 -0.404 1.00 0.00 O
37
+ HETATM 36 O5 UNL 1 -3.273 -1.918 0.606 1.00 0.00 O
38
+ HETATM 37 O6 UNL 1 -5.392 -4.022 -1.324 1.00 0.00 O
39
+ HETATM 38 O7 UNL 1 -5.053 -5.373 0.481 1.00 0.00 O
40
+ HETATM 39 O8 UNL 1 8.257 -1.791 -1.456 1.00 0.00 O
41
+ HETATM 40 O9 UNL 1 7.786 -0.452 1.837 1.00 0.00 O
42
+ HETATM 41 S1 UNL 1 2.329 0.895 -2.198 1.00 0.00 S
43
+ HETATM 42 H1 UNL 1 0.686 1.017 1.857 1.00 0.00 H
44
+ HETATM 43 H2 UNL 1 -1.580 1.637 -0.074 1.00 0.00 H
45
+ HETATM 44 H3 UNL 1 -4.886 -1.463 -0.670 1.00 0.00 H
46
+ HETATM 45 H4 UNL 1 -3.404 -4.090 -0.913 1.00 0.00 H
47
+ HETATM 46 H5 UNL 1 -3.943 -2.877 -2.152 1.00 0.00 H
48
+ HETATM 47 H6 UNL 1 -6.862 -4.504 0.040 1.00 0.00 H
49
+ HETATM 48 H7 UNL 1 -5.802 -5.448 2.413 1.00 0.00 H
50
+ HETATM 49 H8 UNL 1 -4.059 -5.711 2.258 1.00 0.00 H
51
+ HETATM 50 H9 UNL 1 -1.343 1.590 2.969 1.00 0.00 H
52
+ HETATM 51 H10 UNL 1 -2.789 1.914 1.990 1.00 0.00 H
53
+ HETATM 52 H11 UNL 1 6.108 0.612 0.747 1.00 0.00 H
54
+ HETATM 53 H12 UNL 1 4.032 1.555 -0.081 1.00 0.00 H
55
+ HETATM 54 H13 UNL 1 3.954 -1.383 -3.149 1.00 0.00 H
56
+ HETATM 55 H14 UNL 1 6.043 -2.321 -2.303 1.00 0.00 H
57
+ HETATM 56 H15 UNL 1 1.914 -1.638 -1.979 1.00 0.00 H
58
+ HETATM 57 H16 UNL 1 0.444 -1.831 -1.030 1.00 0.00 H
59
+ HETATM 58 H17 UNL 1 0.692 -0.825 0.373 1.00 0.00 H
60
+ HETATM 59 H18 UNL 1 2.117 0.195 0.234 1.00 0.00 H
61
+ HETATM 60 H19 UNL 1 -6.292 -2.483 1.050 1.00 0.00 H
62
+ HETATM 61 H20 UNL 1 -5.122 -3.225 2.889 1.00 0.00 H
63
+ HETATM 62 H21 UNL 1 -3.572 -3.390 1.894 1.00 0.00 H
64
+ HETATM 63 H22 UNL 1 -0.319 3.763 2.115 1.00 0.00 H
65
+ HETATM 64 H23 UNL 1 -1.787 3.651 -0.087 1.00 0.00 H
66
+ HETATM 65 H24 UNL 1 -3.085 4.303 0.944 1.00 0.00 H
67
+ HETATM 66 H25 UNL 1 -1.931 6.180 -0.017 1.00 0.00 H
68
+ HETATM 67 H26 UNL 1 -0.321 5.580 0.489 1.00 0.00 H
69
+ HETATM 68 H27 UNL 1 -2.070 7.280 1.988 1.00 0.00 H
70
+ HETATM 69 H28 UNL 1 -0.654 6.436 2.693 1.00 0.00 H
71
+ HETATM 70 H29 UNL 1 -3.603 5.534 2.682 1.00 0.00 H
72
+ HETATM 71 H30 UNL 1 -2.543 5.982 4.014 1.00 0.00 H
73
+ HETATM 72 H31 UNL 1 -1.311 4.114 4.102 1.00 0.00 H
74
+ HETATM 73 H32 UNL 1 -2.886 3.458 3.617 1.00 0.00 H
75
+ HETATM 74 H33 UNL 1 9.289 -1.311 0.815 1.00 0.00 H
76
+ HETATM 75 H34 UNL 1 8.720 0.200 0.103 1.00 0.00 H
77
+ HETATM 76 H35 UNL 1 0.481 -0.895 -3.982 1.00 0.00 H
78
+ HETATM 77 H36 UNL 1 0.214 -3.498 -2.498 1.00 0.00 H
79
+ HETATM 78 H37 UNL 1 -0.848 -3.233 -3.897 1.00 0.00 H
80
+ HETATM 79 H38 UNL 1 1.000 -3.185 -4.066 1.00 0.00 H
81
+ HETATM 80 H39 UNL 1 7.318 -2.528 0.227 1.00 0.00 H
82
+ HETATM 81 H40 UNL 1 -1.419 0.066 -2.628 1.00 0.00 H
83
+ HETATM 82 H41 UNL 1 -1.830 -1.671 -2.211 1.00 0.00 H
84
+ HETATM 83 H42 UNL 1 -1.890 -1.074 -3.896 1.00 0.00 H
85
+ HETATM 84 H43 UNL 1 -1.175 -0.752 1.781 1.00 0.00 H
86
+ HETATM 85 H44 UNL 1 0.413 2.903 -0.352 1.00 0.00 H
87
+ HETATM 86 H45 UNL 1 8.374 -0.895 -1.881 1.00 0.00 H
88
+ HETATM 87 H46 UNL 1 8.072 -1.107 2.519 1.00 0.00 H
89
+ CONECT 1 2 16 34 42
90
+ CONECT 2 8 31 43
91
+ CONECT 3 31 35 35 36
92
+ CONECT 4 5 17 36 44
93
+ CONECT 5 37 45 46
94
+ CONECT 6 17 37 38 47
95
+ CONECT 7 18 38 48 49
96
+ CONECT 8 19 50 51
97
+ CONECT 9 10 10 14 28
98
+ CONECT 10 11 52
99
+ CONECT 11 12 12 53
100
+ CONECT 12 13 41
101
+ CONECT 13 14 14 54
102
+ CONECT 14 55
103
+ CONECT 15 26 30 56 57
104
+ CONECT 16 30 58 59
105
+ CONECT 17 18 60
106
+ CONECT 18 61 62
107
+ CONECT 19 20 24 63
108
+ CONECT 20 21 64 65
109
+ CONECT 21 22 66 67
110
+ CONECT 22 23 68 69
111
+ CONECT 23 24 70 71
112
+ CONECT 24 72 73
113
+ CONECT 25 28 40 74 75
114
+ CONECT 26 27 29 76
115
+ CONECT 27 77 78 79
116
+ CONECT 28 39 80
117
+ CONECT 29 81 82 83
118
+ CONECT 30 41
119
+ CONECT 31 84
120
+ CONECT 32 41 41
121
+ CONECT 33 41 41
122
+ CONECT 34 85
123
+ CONECT 39 86
124
+ CONECT 40 87
125
+ END
6oxy/6oxy_ligand.mol2 ADDED
@@ -0,0 +1,181 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:52 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6oxy_ligand
7
+ 81 84 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
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18
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19
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20
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32
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34
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35
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36
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37
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38
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39
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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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49
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52
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53
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54
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61
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62
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65
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71
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76
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+ 1 NG4 1
181
+
6oxy/6oxy_ligand.sdf ADDED
@@ -0,0 +1,171 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6oxy_ligand
2
+ -I-interpret-
3
+
4
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52
+ 76.3822 59.6079 19.5006 H 0 0 0 0 0
53
+ 74.4063 60.3597 21.3994 H 0 0 0 0 0
54
+ 72.0942 61.0646 21.4675 H 0 0 0 0 0
55
+ 71.9514 59.9271 20.1915 H 0 0 0 0 0
56
+ 66.0525 53.2141 12.4544 H 0 0 0 0 0
57
+ 67.2401 55.0120 13.9528 H 0 0 0 0 0
58
+ 69.5856 51.7090 15.9966 H 0 0 0 0 0
59
+ 68.4039 49.9191 14.4940 H 0 0 0 0 0
60
+ 71.2337 53.3876 14.8632 H 0 0 0 0 0
61
+ 71.0418 54.3207 13.3308 H 0 0 0 0 0
62
+ 72.9470 55.7492 14.0441 H 0 0 0 0 0
63
+ 73.4856 52.7369 13.9329 H 0 0 0 0 0
64
+ 73.2566 53.8003 12.5230 H 0 0 0 0 0
65
+ 74.6790 54.0088 13.5739 H 0 0 0 0 0
66
+ 72.0899 57.3805 14.9199 H 0 0 0 0 0
67
+ 70.6572 57.1433 16.9613 H 0 0 0 0 0
68
+ 74.4764 58.6054 19.6413 H 0 0 0 0 0
69
+ 74.9810 62.3302 20.8999 H 0 0 0 0 0
70
+ 71.3112 62.5464 19.7870 H 0 0 0 0 0
71
+ 71.9764 61.5923 18.4948 H 0 0 0 0 0
72
+ 68.5273 58.0471 16.0951 H 0 0 0 0 0
73
+ 69.2789 59.6085 15.7857 H 0 0 0 0 0
74
+ 68.5504 57.0521 18.6386 H 0 0 0 0 0
75
+ 68.1623 57.7899 21.1193 H 0 0 0 0 0
76
+ 68.4138 60.2971 21.7930 H 0 0 0 0 0
77
+ 69.0924 62.0728 20.0077 H 0 0 0 0 0
78
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79
+ 66.9538 49.4407 12.6019 H 0 0 0 0 0
80
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81
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82
+ 71.6218 59.9668 16.4808 H 0 0 0 0 0
83
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84
+ 66.1393 50.2783 10.5838 H 0 0 0 0 0
85
+ 63.5706 49.0385 12.3231 H 0 0 0 0 0
86
+ 14 1 1 0 0 0
87
+ 2 16 1 0 0 0
88
+ 30 2 1 0 0 0
89
+ 31 3 1 0 0 0
90
+ 3 35 2 0 0 0
91
+ 3 36 1 0 0 0
92
+ 18 4 1 0 0 0
93
+ 4 37 1 0 0 0
94
+ 5 6 1 0 0 0
95
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96
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97
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98
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99
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100
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101
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102
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103
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104
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105
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106
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107
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108
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109
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110
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111
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112
+ 17 31 1 0 0 0
113
+ 36 18 1 0 0 0
114
+ 19 37 1 0 0 0
115
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116
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117
+ 21 22 1 0 0 0
118
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119
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120
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121
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122
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123
+ 27 26 4 0 0 0
124
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125
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126
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127
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128
+ 41 32 2 0 0 0
129
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130
+ 1 42 1 0 0 0
131
+ 1 43 1 0 0 0
132
+ 1 44 1 0 0 0
133
+ 2 45 1 0 0 0
134
+ 2 46 1 0 0 0
135
+ 4 47 1 0 0 0
136
+ 4 48 1 0 0 0
137
+ 5 49 1 0 0 0
138
+ 6 50 1 0 0 0
139
+ 6 51 1 0 0 0
140
+ 8 52 1 0 0 0
141
+ 9 53 1 0 0 0
142
+ 11 54 1 0 0 0
143
+ 12 55 1 0 0 0
144
+ 13 56 1 0 0 0
145
+ 13 57 1 0 0 0
146
+ 14 58 1 0 0 0
147
+ 15 59 1 0 0 0
148
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149
+ 15 61 1 0 0 0
150
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151
+ 17 63 1 0 0 0
152
+ 18 64 1 0 0 0
153
+ 19 65 1 0 0 0
154
+ 20 66 1 0 0 0
155
+ 20 67 1 0 0 0
156
+ 21 68 1 0 0 0
157
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158
+ 23 70 1 0 0 0
159
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160
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161
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162
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163
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164
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165
+ 29 77 1 0 0 0
166
+ 31 78 1 0 0 0
167
+ 34 79 1 0 0 0
168
+ 39 80 1 0 0 0
169
+ 40 81 1 0 0 0
170
+ M END
171
+ $$$$
6oxy/6oxy_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxy/6oxy_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxy/6oxy_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6oxy/6oxy_rdkit_ligand.pdb ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6oxy_ligand
2
+ HETATM 1 C1 UNL 1 2.465 1.705 4.863 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 1.315 0.601 0.444 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -3.279 -0.440 0.290 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -6.270 0.282 2.009 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -6.773 -1.092 0.176 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -7.109 -0.213 -0.986 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 6.538 0.182 -1.363 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 5.351 0.246 -2.079 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 4.260 0.983 -1.643 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 4.312 1.690 -0.466 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 5.489 1.637 0.262 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 6.570 0.908 -0.169 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 2.499 1.382 2.393 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 1.846 2.086 3.528 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 1.887 3.579 3.363 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -0.099 0.901 0.057 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -0.897 -0.265 -0.437 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 -5.623 -0.592 1.002 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 -7.938 -0.927 1.101 1.00 0.00 C
21
+ HETATM 20 C20 UNL 1 -8.277 0.603 -0.525 1.00 0.00 C
22
+ HETATM 21 C21 UNL 1 -0.587 -0.674 -1.849 1.00 0.00 C
23
+ HETATM 22 C22 UNL 1 -1.473 -1.837 -2.171 1.00 0.00 C
24
+ HETATM 23 C23 UNL 1 -1.022 -3.093 -1.920 1.00 0.00 C
25
+ HETATM 24 C24 UNL 1 -1.811 -4.184 -2.201 1.00 0.00 C
26
+ HETATM 25 C25 UNL 1 -3.069 -4.004 -2.739 1.00 0.00 C
27
+ HETATM 26 C26 UNL 1 -3.506 -2.720 -2.985 1.00 0.00 C
28
+ HETATM 27 C27 UNL 1 -2.740 -1.612 -2.716 1.00 0.00 C
29
+ HETATM 28 C28 UNL 1 7.722 -0.594 -1.806 1.00 0.00 C
30
+ HETATM 29 C29 UNL 1 7.558 -2.060 -1.405 1.00 0.00 C
31
+ HETATM 30 N1 UNL 1 1.933 1.715 1.129 1.00 0.00 N
32
+ HETATM 31 N2 UNL 1 -2.294 0.199 -0.465 1.00 0.00 N
33
+ HETATM 32 O1 UNL 1 2.186 3.057 -1.113 1.00 0.00 O
34
+ HETATM 33 O2 UNL 1 3.547 3.831 0.802 1.00 0.00 O
35
+ HETATM 34 O3 UNL 1 -0.179 2.010 -0.768 1.00 0.00 O
36
+ HETATM 35 O4 UNL 1 -2.968 -1.415 0.989 1.00 0.00 O
37
+ HETATM 36 O5 UNL 1 -4.576 -0.020 0.283 1.00 0.00 O
38
+ HETATM 37 O6 UNL 1 -7.450 -0.403 2.288 1.00 0.00 O
39
+ HETATM 38 O7 UNL 1 -8.834 -0.084 0.506 1.00 0.00 O
40
+ HETATM 39 O8 UNL 1 8.012 -0.449 -3.154 1.00 0.00 O
41
+ HETATM 40 O9 UNL 1 6.539 -2.641 -2.144 1.00 0.00 O
42
+ HETATM 41 S1 UNL 1 2.953 2.652 0.145 1.00 0.00 S
43
+ HETATM 42 H1 UNL 1 1.805 1.039 5.463 1.00 0.00 H
44
+ HETATM 43 H2 UNL 1 2.627 2.618 5.477 1.00 0.00 H
45
+ HETATM 44 H3 UNL 1 3.431 1.181 4.707 1.00 0.00 H
46
+ HETATM 45 H4 UNL 1 1.923 0.336 -0.439 1.00 0.00 H
47
+ HETATM 46 H5 UNL 1 1.401 -0.263 1.137 1.00 0.00 H
48
+ HETATM 47 H6 UNL 1 -6.566 1.288 1.661 1.00 0.00 H
49
+ HETATM 48 H7 UNL 1 -5.697 0.342 2.971 1.00 0.00 H
50
+ HETATM 49 H8 UNL 1 -6.625 -2.158 -0.136 1.00 0.00 H
51
+ HETATM 50 H9 UNL 1 -6.272 0.472 -1.254 1.00 0.00 H
52
+ HETATM 51 H10 UNL 1 -7.325 -0.790 -1.914 1.00 0.00 H
53
+ HETATM 52 H11 UNL 1 5.330 -0.321 -3.003 1.00 0.00 H
54
+ HETATM 53 H12 UNL 1 3.368 1.003 -2.230 1.00 0.00 H
55
+ HETATM 54 H13 UNL 1 5.570 2.178 1.194 1.00 0.00 H
56
+ HETATM 55 H14 UNL 1 7.499 0.879 0.417 1.00 0.00 H
57
+ HETATM 56 H15 UNL 1 2.343 0.263 2.526 1.00 0.00 H
58
+ HETATM 57 H16 UNL 1 3.615 1.477 2.409 1.00 0.00 H
59
+ HETATM 58 H17 UNL 1 0.760 1.788 3.612 1.00 0.00 H
60
+ HETATM 59 H18 UNL 1 1.267 4.063 4.166 1.00 0.00 H
61
+ HETATM 60 H19 UNL 1 2.919 3.959 3.382 1.00 0.00 H
62
+ HETATM 61 H20 UNL 1 1.410 3.847 2.421 1.00 0.00 H
63
+ HETATM 62 H21 UNL 1 -0.611 1.232 1.020 1.00 0.00 H
64
+ HETATM 63 H22 UNL 1 -0.786 -1.148 0.224 1.00 0.00 H
65
+ HETATM 64 H23 UNL 1 -5.202 -1.465 1.562 1.00 0.00 H
66
+ HETATM 65 H24 UNL 1 -8.366 -1.953 1.252 1.00 0.00 H
67
+ HETATM 66 H25 UNL 1 -7.998 1.623 -0.169 1.00 0.00 H
68
+ HETATM 67 H26 UNL 1 -8.972 0.697 -1.413 1.00 0.00 H
69
+ HETATM 68 H27 UNL 1 0.457 -1.029 -1.995 1.00 0.00 H
70
+ HETATM 69 H28 UNL 1 -0.869 0.110 -2.580 1.00 0.00 H
71
+ HETATM 70 H29 UNL 1 -0.022 -3.243 -1.493 1.00 0.00 H
72
+ HETATM 71 H30 UNL 1 -1.469 -5.181 -2.005 1.00 0.00 H
73
+ HETATM 72 H31 UNL 1 -3.679 -4.891 -2.953 1.00 0.00 H
74
+ HETATM 73 H32 UNL 1 -4.485 -2.590 -3.405 1.00 0.00 H
75
+ HETATM 74 H33 UNL 1 -3.049 -0.600 -2.895 1.00 0.00 H
76
+ HETATM 75 H34 UNL 1 8.588 -0.206 -1.189 1.00 0.00 H
77
+ HETATM 76 H35 UNL 1 7.280 -2.076 -0.311 1.00 0.00 H
78
+ HETATM 77 H36 UNL 1 8.513 -2.614 -1.483 1.00 0.00 H
79
+ HETATM 78 H37 UNL 1 -2.509 1.009 -1.063 1.00 0.00 H
80
+ HETATM 79 H38 UNL 1 -0.647 1.855 -1.603 1.00 0.00 H
81
+ HETATM 80 H39 UNL 1 8.969 -0.639 -3.339 1.00 0.00 H
82
+ HETATM 81 H40 UNL 1 5.870 -3.024 -1.524 1.00 0.00 H
83
+ CONECT 1 14 42 43 44
84
+ CONECT 2 16 30 45 46
85
+ CONECT 3 31 35 35 36
86
+ CONECT 4 18 37 47 48
87
+ CONECT 5 6 18 19 49
88
+ CONECT 6 20 50 51
89
+ CONECT 7 8 8 12 28
90
+ CONECT 8 9 52
91
+ CONECT 9 10 10 53
92
+ CONECT 10 11 41
93
+ CONECT 11 12 12 54
94
+ CONECT 12 55
95
+ CONECT 13 14 30 56 57
96
+ CONECT 14 15 58
97
+ CONECT 15 59 60 61
98
+ CONECT 16 17 34 62
99
+ CONECT 17 21 31 63
100
+ CONECT 18 36 64
101
+ CONECT 19 37 38 65
102
+ CONECT 20 38 66 67
103
+ CONECT 21 22 68 69
104
+ CONECT 22 23 23 27
105
+ CONECT 23 24 70
106
+ CONECT 24 25 25 71
107
+ CONECT 25 26 72
108
+ CONECT 26 27 27 73
109
+ CONECT 27 74
110
+ CONECT 28 29 39 75
111
+ CONECT 29 40 76 77
112
+ CONECT 30 41
113
+ CONECT 31 78
114
+ CONECT 32 41 41
115
+ CONECT 33 41 41
116
+ CONECT 34 79
117
+ CONECT 39 80
118
+ CONECT 40 81
119
+ END
6oxz/6oxz_ligand.mol2 ADDED
@@ -0,0 +1,187 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:52 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6oxz_ligand
7
+ 84 87 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C13 70.8980 57.4880 15.1410 C.3 1 NJG 0.0967
14
+ 2 C15 70.5260 57.8320 16.5800 C.3 1 NJG 0.0807
15
+ 3 C17 72.4600 58.5640 18.1020 C.2 1 NJG 0.3203
16
+ 4 C20 74.1520 59.5640 19.5930 C.3 1 NJG 0.1189
17
+ 5 C21 75.6310 60.1620 19.2050 C.3 1 NJG 0.0815
18
+ 6 C24 74.3100 61.8130 20.1230 C.3 1 NJG 0.1648
19
+ 7 C26 71.9890 61.6430 19.7450 C.3 1 NJG 0.0512
20
+ 8 C28 69.1160 58.4370 16.6720 C.3 1 NJG 0.0064
21
+ 9 C01 67.1340 51.1660 13.5460 C.ar 1 NJG -0.0125
22
+ 10 C02 66.6800 52.6250 13.4490 C.ar 1 NJG -0.0560
23
+ 11 C03 67.3040 53.6640 14.3850 C.ar 1 NJG -0.0419
24
+ 12 C04 68.3520 53.2120 15.3860 C.ar 1 NJG 0.1013
25
+ 13 C05 68.8240 51.7580 15.4710 C.ar 1 NJG -0.0419
26
+ 14 C06 68.2010 50.7260 14.5370 C.ar 1 NJG -0.0560
27
+ 15 C11 71.2840 54.0590 14.8750 C.3 1 NJG 0.0322
28
+ 16 C12 70.0470 56.2910 14.6530 C.3 1 NJG 0.0578
29
+ 17 C23 73.7030 60.4020 20.5270 C.3 1 NJG 0.0449
30
+ 18 C25 72.2160 60.6180 20.5310 C.3 1 NJG -0.0191
31
+ 19 C29 68.8780 58.9030 18.1350 C.ar 1 NJG -0.0408
32
+ 20 C30 68.4950 57.8830 19.2110 C.ar 1 NJG -0.0603
33
+ 21 C31 68.2650 58.3440 20.6560 C.ar 1 NJG -0.0686
34
+ 22 C32 68.4180 59.8190 21.0220 C.ar 1 NJG -0.0687
35
+ 23 C33 68.8030 60.8430 19.9430 C.ar 1 NJG -0.0686
36
+ 24 C34 69.0340 60.3850 18.5050 C.ar 1 NJG -0.0603
37
+ 25 C35 67.7180 49.5920 11.7940 C.3 1 NJG 0.0799
38
+ 26 C36 73.3160 51.9840 14.7690 C.3 1 NJG -0.0650
39
+ 27 C37 72.7770 54.4540 14.9530 C.3 1 NJG -0.0270
40
+ 28 C38 73.6160 53.3910 14.2150 C.3 1 NJG -0.0518
41
+ 29 C39 73.2130 54.5460 16.3930 C.3 1 NJG -0.0610
42
+ 30 C40 66.5370 50.1430 12.6100 C.3 1 NJG 0.1120
43
+ 31 N10 70.4030 55.0950 15.4970 N.am 1 NJG -0.2320
44
+ 32 N16 71.4680 58.8440 17.0360 N.am 1 NJG -0.2550
45
+ 33 O08 68.1890 55.4780 16.9550 O.2 1 NJG -0.1510
46
+ 34 O09 69.6610 53.8420 17.7290 O.2 1 NJG -0.1510
47
+ 35 O14 70.6800 58.5910 14.3140 O.3 1 NJG -0.3877
48
+ 36 O18 72.4720 57.5330 18.6850 O.2 1 NJG -0.3775
49
+ 37 O19 73.3800 59.6170 18.3810 O.3 1 NJG -0.2578
50
+ 38 O22 75.4120 61.4840 19.0730 O.3 1 NJG -0.3480
51
+ 39 O27 73.3870 62.4870 19.6110 O.3 1 NJG -0.3509
52
+ 40 O41 65.6280 50.7880 11.7700 O.3 1 NJG -0.3770
53
+ 41 O42 68.5030 50.6810 11.3380 O.3 1 NJG -0.3904
54
+ 42 S07 69.1330 54.4540 16.4940 S.o2 1 NJG 0.0676
55
+ 43 H1 71.9624 57.2136 15.1007 H 1 NJG 0.0634
56
+ 44 H2 70.5873 56.9312 17.2084 H 1 NJG 0.0604
57
+ 45 H3 74.2017 58.5345 19.9771 H 1 NJG 0.0675
58
+ 46 H4 75.9954 59.7280 18.2622 H 1 NJG 0.0590
59
+ 47 H5 76.3581 59.9622 20.0058 H 1 NJG 0.0590
60
+ 48 H6 74.7352 62.3384 20.9908 H 1 NJG 0.0913
61
+ 49 H7 71.2058 62.2819 20.1791 H 1 NJG 0.0561
62
+ 50 H8 71.6674 61.2910 18.7537 H 1 NJG 0.0561
63
+ 51 H9 68.3677 57.6792 16.3970 H 1 NJG 0.0449
64
+ 52 H10 69.0351 59.2965 15.9904 H 1 NJG 0.0449
65
+ 53 H11 65.9266 52.9187 12.7271 H 1 NJG 0.0558
66
+ 54 H12 67.0027 54.7040 14.3337 H 1 NJG 0.0619
67
+ 55 H13 69.5880 51.4671 16.1829 H 1 NJG 0.0619
68
+ 56 H14 68.5153 49.6894 14.5788 H 1 NJG 0.0558
69
+ 57 H15 71.1398 53.1051 15.4034 H 1 NJG 0.0481
70
+ 58 H16 71.0019 53.9393 13.8186 H 1 NJG 0.0481
71
+ 59 H17 70.2680 56.0816 13.5960 H 1 NJG 0.0504
72
+ 60 H18 68.9775 56.5224 14.7651 H 1 NJG 0.0504
73
+ 61 H19 74.0389 60.0732 21.5215 H 1 NJG 0.0380
74
+ 62 H20 71.7007 59.7243 20.1493 H 1 NJG 0.0293
75
+ 63 H21 71.8659 60.8356 21.5508 H 1 NJG 0.0293
76
+ 64 H22 68.3865 56.8360 18.9519 H 1 NJG 0.0557
77
+ 65 H23 67.9937 57.6223 21.4180 H 1 NJG 0.0599
78
+ 66 H24 68.2549 60.1435 22.0433 H 1 NJG 0.0559
79
+ 67 H25 68.9105 61.8899 20.2026 H 1 NJG 0.0599
80
+ 68 H26 69.3085 61.1069 17.7444 H 1 NJG 0.0557
81
+ 69 H27 67.3390 49.0226 10.9325 H 1 NJG 0.0606
82
+ 70 H28 68.3307 48.9339 12.4276 H 1 NJG 0.0606
83
+ 71 H29 73.9230 51.2410 14.2309 H 1 NJG 0.0230
84
+ 72 H30 72.2490 51.7553 14.6307 H 1 NJG 0.0230
85
+ 73 H31 73.5621 51.9517 15.8406 H 1 NJG 0.0230
86
+ 74 H32 72.9208 55.4316 14.4698 H 1 NJG 0.0314
87
+ 75 H33 73.3712 53.4174 13.1429 H 1 NJG 0.0266
88
+ 76 H34 74.6843 53.6138 14.3528 H 1 NJG 0.0266
89
+ 77 H35 72.6096 55.3060 16.9109 H 1 NJG 0.0233
90
+ 78 H36 74.2752 54.8286 16.4372 H 1 NJG 0.0233
91
+ 79 H37 73.0724 53.5706 16.8817 H 1 NJG 0.0233
92
+ 80 H38 66.0360 49.3377 13.1672 H 1 NJG 0.0781
93
+ 81 H39 71.4455 59.7526 16.6190 H 1 NJG 0.1873
94
+ 82 H40 70.9272 58.3714 13.4234 H 1 NJG 0.2100
95
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6oxz/6oxz_protein_esmfold_aligned_tr_fix.pdb ADDED
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6oxz/6oxz_protein_processed_fix.pdb ADDED
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6oxz/6oxz_rdkit_ligand.pdb ADDED
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6oy0/6oy0_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Aug 2 16:15:53 2021
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+ ###
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