Add batch 48
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1aj6/1aj6_ligand.mol2 +179 -0
- 1aj6/1aj6_ligand.sdf +169 -0
- 1aj6/1aj6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1aj6/1aj6_protein_processed_fix.pdb +0 -0
- 1cin/1cin_ligand.mol2 +83 -0
- 1cin/1cin_ligand.sdf +73 -0
- 1cin/1cin_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1cin/1cin_protein_processed_fix.pdb +0 -0
- 1f0s/1f0s_ligand.mol2 +112 -0
- 1f0s/1f0s_ligand.sdf +100 -0
- 1f0s/1f0s_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1f0s/1f0s_protein_processed_fix.pdb +0 -0
- 1ft7/1ft7_ligand.mol2 +61 -0
- 1ft7/1ft7_ligand.sdf +55 -0
- 1ft7/1ft7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ft7/1ft7_protein_processed_fix.pdb +0 -0
- 1h9z/1h9z_ligand.mol2 +96 -0
- 1h9z/1h9z_ligand.sdf +86 -0
- 1h9z/1h9z_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1h9z/1h9z_protein_processed_fix.pdb +0 -0
- 1jd0/1jd0_ligand.mol2 +54 -0
- 1jd0/1jd0_ligand.sdf +44 -0
- 1jd0/1jd0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jd0/1jd0_protein_processed_fix.pdb +0 -0
- 1o8b/1o8b_ligand.mol2 +62 -0
- 1o8b/1o8b_ligand.sdf +56 -0
- 1o8b/1o8b_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o8b/1o8b_protein_processed_fix.pdb +0 -0
- 1qvt/1qvt_ligand.mol2 +72 -0
- 1qvt/1qvt_ligand.sdf +62 -0
- 1qvt/1qvt_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qvt/1qvt_protein_processed_fix.pdb +0 -0
- 1rti/1rti_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1rti/1rti_protein_processed_fix.pdb +0 -0
- 1urc/1urc_ligand.mol2 +209 -0
- 1urc/1urc_ligand.sdf +197 -0
- 1urc/1urc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1urc/1urc_protein_processed_fix.pdb +0 -0
- 2aac/2aac_ligand.mol2 +62 -0
- 2aac/2aac_ligand.sdf +52 -0
- 2aac/2aac_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2aac/2aac_protein_processed_fix.pdb +0 -0
- 2ima/2ima_ligand.mol2 +58 -0
- 2ima/2ima_ligand.sdf +48 -0
- 2ima/2ima_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ima/2ima_protein_processed_fix.pdb +0 -0
- 2kp8/2kp8_ligand.mol2 +158 -0
- 2kp8/2kp8_ligand.sdf +154 -0
- 2kp8/2kp8_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2kp8/2kp8_protein_processed_fix.pdb +0 -0
1aj6/1aj6_ligand.mol2
ADDED
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@@ -0,0 +1,179 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1aj6_ligand
|
| 7 |
+
80 83 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 60.2080 -1.1770 37.8380 C.3 1 NOV 0.0371
|
| 14 |
+
2 O1 60.3090 -2.4250 37.1380 O.3 1 NOV -0.3739
|
| 15 |
+
3 N1 58.4870 -3.0220 41.3780 N.am 1 NOV -0.2763
|
| 16 |
+
4 C12 58.5440 -3.8040 40.3320 C.2 1 NOV 0.3173
|
| 17 |
+
5 O4 58.7060 -4.9860 40.4060 O.2 1 NOV -0.3777
|
| 18 |
+
6 O5 58.4500 -3.1640 39.1960 O.3 1 NOV -0.2552
|
| 19 |
+
7 C27 59.0250 -2.9850 36.8350 C.3 1 NOV 0.1196
|
| 20 |
+
8 C28 58.5870 -3.9190 37.9570 C.3 1 NOV 0.1476
|
| 21 |
+
9 C29 57.1810 -4.3810 37.6050 C.3 1 NOV 0.1428
|
| 22 |
+
10 O6 56.2950 -3.2810 37.7570 O.3 1 NOV -0.3833
|
| 23 |
+
11 C30 57.1980 -5.0740 36.2490 C.3 1 NOV 0.2081
|
| 24 |
+
12 O7 57.7020 -4.2550 35.1850 O.3 1 NOV -0.3366
|
| 25 |
+
13 C31 58.9310 -3.5770 35.4010 C.3 1 NOV 0.0962
|
| 26 |
+
14 C23 60.1340 -4.5170 35.1500 C.3 1 NOV -0.0334
|
| 27 |
+
15 C26 58.8800 -2.4100 34.3740 C.3 1 NOV -0.0334
|
| 28 |
+
16 O8 58.1130 -6.1070 36.5160 O.3 1 NOV -0.2929
|
| 29 |
+
17 C3 58.2370 -7.1590 35.6250 C.ar 1 NOV 0.0873
|
| 30 |
+
18 C4 59.0090 -8.1900 36.1540 C.ar 1 NOV 0.0162
|
| 31 |
+
19 C2 59.6180 -8.1800 37.4960 C.3 1 NOV -0.0352
|
| 32 |
+
20 C5 59.1650 -9.3130 35.4250 C.ar 1 NOV 0.1262
|
| 33 |
+
21 C9 58.6370 -9.4340 34.1250 C.ar 1 NOV 0.0222
|
| 34 |
+
22 C10 57.7990 -8.4310 33.5990 C.ar 1 NOV -0.0762
|
| 35 |
+
23 C11 57.5800 -7.2840 34.3710 C.ar 1 NOV -0.0504
|
| 36 |
+
24 O10 59.9600 -10.2950 36.0390 O.3 1 NOV -0.2217
|
| 37 |
+
25 C6 60.2710 -11.3850 35.3620 C.2 1 NOV 0.2825
|
| 38 |
+
26 O11 61.0220 -12.2030 35.7970 O.2 1 NOV -0.3794
|
| 39 |
+
27 C7 59.7300 -11.5880 33.9960 C.2 1 NOV 0.1687
|
| 40 |
+
28 C8 58.9640 -10.6720 33.3960 C.2 1 NOV 0.1117
|
| 41 |
+
29 O9 58.5030 -10.8790 32.1470 O.3 1 NOV -0.3460
|
| 42 |
+
30 N2 59.9720 -12.8740 33.3740 N.am 1 NOV -0.2404
|
| 43 |
+
31 C13 60.9640 -13.2710 32.5620 C.2 1 NOV 0.2176
|
| 44 |
+
32 O2 60.9380 -14.4120 32.1770 O.2 1 NOV -0.3812
|
| 45 |
+
33 C14 62.0440 -12.4090 32.0930 C.ar 1 NOV 0.0368
|
| 46 |
+
34 C15 61.7860 -11.1750 31.4630 C.ar 1 NOV -0.0477
|
| 47 |
+
35 C16 62.8800 -10.4360 30.9820 C.ar 1 NOV -0.0043
|
| 48 |
+
36 C17 64.1750 -10.9130 31.1700 C.ar 1 NOV 0.0958
|
| 49 |
+
37 O3 65.2390 -10.1760 30.7190 O.3 1 NOV -0.3332
|
| 50 |
+
38 C18 64.4340 -12.1480 31.7980 C.ar 1 NOV -0.0335
|
| 51 |
+
39 C19 63.3420 -12.9030 32.2510 C.ar 1 NOV -0.0572
|
| 52 |
+
40 C20 62.6940 -9.0810 30.3490 C.3 1 NOV -0.0144
|
| 53 |
+
41 C21 62.7960 -7.8970 31.2920 C.2 1 NOV -0.0995
|
| 54 |
+
42 C22 61.8120 -7.0620 31.6820 C.2 1 NOV -0.0848
|
| 55 |
+
43 C24 62.0520 -5.9260 32.6540 C.3 1 NOV -0.0400
|
| 56 |
+
44 C25 60.3980 -7.1480 31.1990 C.3 1 NOV -0.0400
|
| 57 |
+
45 H1 61.2167 -0.7906 38.0460 H 1 NOV 0.0524
|
| 58 |
+
46 H2 59.6715 -1.3306 38.7859 H 1 NOV 0.0524
|
| 59 |
+
47 H3 59.6584 -0.4527 37.2188 H 1 NOV 0.0524
|
| 60 |
+
48 H4 58.5496 -3.4110 42.2971 H 1 NOV 0.1831
|
| 61 |
+
49 H5 58.3808 -2.0348 41.2590 H 1 NOV 0.1831
|
| 62 |
+
50 H6 58.3133 -2.1464 36.8474 H 1 NOV 0.0655
|
| 63 |
+
51 H7 59.2848 -4.7615 38.0726 H 1 NOV 0.0703
|
| 64 |
+
52 H8 56.8734 -5.1392 38.3402 H 1 NOV 0.0679
|
| 65 |
+
53 H9 56.3722 -2.9330 38.6376 H 1 NOV 0.2101
|
| 66 |
+
54 H10 56.2019 -5.4557 35.9805 H 1 NOV 0.0990
|
| 67 |
+
55 H11 60.0667 -4.9355 34.1350 H 1 NOV 0.0258
|
| 68 |
+
56 H12 60.1200 -5.3348 35.8855 H 1 NOV 0.0258
|
| 69 |
+
57 H13 61.0705 -3.9490 35.2510 H 1 NOV 0.0258
|
| 70 |
+
58 H14 58.8133 -2.8205 33.3556 H 1 NOV 0.0258
|
| 71 |
+
59 H15 59.7917 -1.8013 34.4650 H 1 NOV 0.0258
|
| 72 |
+
60 H16 57.9989 -1.7829 34.5749 H 1 NOV 0.0258
|
| 73 |
+
61 H17 59.4189 -7.2134 37.9818 H 1 NOV 0.0344
|
| 74 |
+
62 H18 60.7042 -8.3287 37.4069 H 1 NOV 0.0344
|
| 75 |
+
63 H19 59.1854 -8.9904 38.1011 H 1 NOV 0.0344
|
| 76 |
+
64 H20 57.3373 -8.5442 32.6248 H 1 NOV 0.0484
|
| 77 |
+
65 H21 56.9183 -6.5017 34.0171 H 1 NOV 0.0450
|
| 78 |
+
66 H22 57.5531 -10.8690 32.1556 H 1 NOV 0.2418
|
| 79 |
+
67 H23 59.2922 -13.5771 33.5828 H 1 NOV 0.2201
|
| 80 |
+
68 H24 60.7725 -10.8065 31.3527 H 1 NOV 0.0575
|
| 81 |
+
69 H25 64.9213 -9.3742 30.3207 H 1 NOV 0.2477
|
| 82 |
+
70 H26 65.4494 -12.5047 31.9274 H 1 NOV 0.0535
|
| 83 |
+
71 H27 63.5041 -13.8659 32.7218 H 1 NOV 0.0583
|
| 84 |
+
72 H28 61.6972 -9.0585 29.8844 H 1 NOV 0.0479
|
| 85 |
+
73 H29 63.4635 -8.9620 29.5721 H 1 NOV 0.0479
|
| 86 |
+
74 H30 63.7841 -7.6973 31.7039 H 1 NOV 0.0258
|
| 87 |
+
75 H31 61.1104 -5.3831 32.8232 H 1 NOV 0.0378
|
| 88 |
+
76 H32 62.8018 -5.2381 32.2362 H 1 NOV 0.0378
|
| 89 |
+
77 H33 62.4180 -6.3315 33.6088 H 1 NOV 0.0378
|
| 90 |
+
78 H34 60.2999 -7.9920 30.5004 H 1 NOV 0.0378
|
| 91 |
+
79 H35 60.1285 -6.2135 30.6851 H 1 NOV 0.0378
|
| 92 |
+
80 H36 59.7263 -7.3018 32.0564 H 1 NOV 0.0378
|
| 93 |
+
@<TRIPOS>BOND
|
| 94 |
+
1 1 2 1
|
| 95 |
+
2 2 7 1
|
| 96 |
+
3 7 13 1
|
| 97 |
+
4 7 8 1
|
| 98 |
+
5 8 9 1
|
| 99 |
+
6 8 6 1
|
| 100 |
+
7 6 4 1
|
| 101 |
+
8 4 5 2
|
| 102 |
+
9 4 3 am
|
| 103 |
+
10 9 11 1
|
| 104 |
+
11 9 10 1
|
| 105 |
+
12 11 16 1
|
| 106 |
+
13 11 12 1
|
| 107 |
+
14 12 13 1
|
| 108 |
+
15 13 15 1
|
| 109 |
+
16 13 14 1
|
| 110 |
+
17 16 17 1
|
| 111 |
+
18 17 23 ar
|
| 112 |
+
19 17 18 ar
|
| 113 |
+
20 18 20 ar
|
| 114 |
+
21 18 19 1
|
| 115 |
+
22 20 24 1
|
| 116 |
+
23 20 21 ar
|
| 117 |
+
24 21 28 1
|
| 118 |
+
25 21 22 ar
|
| 119 |
+
26 22 23 ar
|
| 120 |
+
27 28 29 1
|
| 121 |
+
28 28 27 2
|
| 122 |
+
29 27 30 am
|
| 123 |
+
30 27 25 1
|
| 124 |
+
31 25 26 2
|
| 125 |
+
32 25 24 1
|
| 126 |
+
33 30 31 am
|
| 127 |
+
34 31 33 1
|
| 128 |
+
35 31 32 2
|
| 129 |
+
36 33 39 ar
|
| 130 |
+
37 33 34 ar
|
| 131 |
+
38 34 35 ar
|
| 132 |
+
39 35 40 1
|
| 133 |
+
40 35 36 ar
|
| 134 |
+
41 36 38 ar
|
| 135 |
+
42 36 37 1
|
| 136 |
+
43 38 39 ar
|
| 137 |
+
44 40 41 1
|
| 138 |
+
45 41 42 2
|
| 139 |
+
46 42 44 1
|
| 140 |
+
47 42 43 1
|
| 141 |
+
48 1 45 1
|
| 142 |
+
49 1 46 1
|
| 143 |
+
50 1 47 1
|
| 144 |
+
51 3 48 1
|
| 145 |
+
52 3 49 1
|
| 146 |
+
53 7 50 1
|
| 147 |
+
54 8 51 1
|
| 148 |
+
55 9 52 1
|
| 149 |
+
56 10 53 1
|
| 150 |
+
57 11 54 1
|
| 151 |
+
58 14 55 1
|
| 152 |
+
59 14 56 1
|
| 153 |
+
60 14 57 1
|
| 154 |
+
61 15 58 1
|
| 155 |
+
62 15 59 1
|
| 156 |
+
63 15 60 1
|
| 157 |
+
64 19 61 1
|
| 158 |
+
65 19 62 1
|
| 159 |
+
66 19 63 1
|
| 160 |
+
67 22 64 1
|
| 161 |
+
68 23 65 1
|
| 162 |
+
69 29 66 1
|
| 163 |
+
70 30 67 1
|
| 164 |
+
71 34 68 1
|
| 165 |
+
72 37 69 1
|
| 166 |
+
73 38 70 1
|
| 167 |
+
74 39 71 1
|
| 168 |
+
75 40 72 1
|
| 169 |
+
76 40 73 1
|
| 170 |
+
77 41 74 1
|
| 171 |
+
78 43 75 1
|
| 172 |
+
79 43 76 1
|
| 173 |
+
80 43 77 1
|
| 174 |
+
81 44 78 1
|
| 175 |
+
82 44 79 1
|
| 176 |
+
83 44 80 1
|
| 177 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 178 |
+
1 NOV 1
|
| 179 |
+
|
1aj6/1aj6_ligand.sdf
ADDED
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@@ -0,0 +1,169 @@
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1aj6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
80 83 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
60.2080 -1.1770 37.8380 C 0 0 0 0 0
|
| 6 |
+
60.3090 -2.4250 37.1380 O 0 0 0 0 0
|
| 7 |
+
58.4870 -3.0220 41.3780 N 0 0 0 0 0
|
| 8 |
+
58.5440 -3.8040 40.3320 C 0 0 0 0 0
|
| 9 |
+
58.7060 -4.9860 40.4060 O 0 0 0 0 0
|
| 10 |
+
58.4500 -3.1640 39.1960 O 0 0 0 0 0
|
| 11 |
+
59.0250 -2.9850 36.8350 C 0 0 0 0 0
|
| 12 |
+
58.5870 -3.9190 37.9570 C 0 0 0 0 0
|
| 13 |
+
57.1810 -4.3810 37.6050 C 0 0 0 0 0
|
| 14 |
+
56.2950 -3.2810 37.7570 O 0 0 0 0 0
|
| 15 |
+
57.1980 -5.0740 36.2490 C 0 0 0 0 0
|
| 16 |
+
57.7020 -4.2550 35.1850 O 0 0 0 0 0
|
| 17 |
+
58.9310 -3.5770 35.4010 C 0 0 0 0 0
|
| 18 |
+
60.1340 -4.5170 35.1500 C 0 0 0 0 0
|
| 19 |
+
58.8800 -2.4100 34.3740 C 0 0 0 0 0
|
| 20 |
+
58.1130 -6.1070 36.5160 O 0 0 0 0 0
|
| 21 |
+
58.2370 -7.1590 35.6250 C 0 0 0 0 0
|
| 22 |
+
59.0090 -8.1900 36.1540 C 0 0 0 0 0
|
| 23 |
+
59.6180 -8.1800 37.4960 C 0 0 0 0 0
|
| 24 |
+
59.1650 -9.3130 35.4250 C 0 0 0 0 0
|
| 25 |
+
58.6370 -9.4340 34.1250 C 0 0 0 0 0
|
| 26 |
+
57.7990 -8.4310 33.5990 C 0 0 0 0 0
|
| 27 |
+
57.5800 -7.2840 34.3710 C 0 0 0 0 0
|
| 28 |
+
59.9600 -10.2950 36.0390 O 0 0 0 0 0
|
| 29 |
+
60.2710 -11.3850 35.3620 C 0 0 0 0 0
|
| 30 |
+
61.0220 -12.2030 35.7970 O 0 0 0 0 0
|
| 31 |
+
59.7300 -11.5880 33.9960 C 0 0 0 0 0
|
| 32 |
+
58.9640 -10.6720 33.3960 C 0 0 0 0 0
|
| 33 |
+
58.5030 -10.8790 32.1470 O 0 0 0 0 0
|
| 34 |
+
59.9720 -12.8740 33.3740 N 0 0 0 0 0
|
| 35 |
+
60.9640 -13.2710 32.5620 C 0 0 0 0 0
|
| 36 |
+
60.9380 -14.4120 32.1770 O 0 0 0 0 0
|
| 37 |
+
62.0440 -12.4090 32.0930 C 0 0 0 0 0
|
| 38 |
+
61.7860 -11.1750 31.4630 C 0 0 0 0 0
|
| 39 |
+
62.8800 -10.4360 30.9820 C 0 0 0 0 0
|
| 40 |
+
64.1750 -10.9130 31.1700 C 0 0 0 0 0
|
| 41 |
+
65.2390 -10.1760 30.7190 O 0 0 0 0 0
|
| 42 |
+
64.4340 -12.1480 31.7980 C 0 0 0 0 0
|
| 43 |
+
63.3420 -12.9030 32.2510 C 0 0 0 0 0
|
| 44 |
+
62.6940 -9.0810 30.3490 C 0 0 0 0 0
|
| 45 |
+
62.7960 -7.8970 31.2920 C 0 0 0 0 0
|
| 46 |
+
61.8120 -7.0620 31.6820 C 0 0 0 0 0
|
| 47 |
+
62.0520 -5.9260 32.6540 C 0 0 0 0 0
|
| 48 |
+
60.3980 -7.1480 31.1990 C 0 0 0 0 0
|
| 49 |
+
59.6633 -0.4603 37.2235 H 0 0 0 0 0
|
| 50 |
+
59.6762 -1.3306 38.7770 H 0 0 0 0 0
|
| 51 |
+
61.2080 -0.7952 38.0435 H 0 0 0 0 0
|
| 52 |
+
58.5826 -3.4150 42.3144 H 0 0 0 0 0
|
| 53 |
+
58.3469 -2.0188 41.2578 H 0 0 0 0 0
|
| 54 |
+
58.2922 -2.1788 36.8017 H 0 0 0 0 0
|
| 55 |
+
59.3047 -4.7312 38.0722 H 0 0 0 0 0
|
| 56 |
+
56.7987 -5.1450 38.2820 H 0 0 0 0 0
|
| 57 |
+
55.4023 -3.5579 37.5379 H 0 0 0 0 0
|
| 58 |
+
56.2042 -5.3659 35.9096 H 0 0 0 0 0
|
| 59 |
+
60.0781 -5.3663 35.8309 H 0 0 0 0 0
|
| 60 |
+
60.1066 -4.8730 34.1201 H 0 0 0 0 0
|
| 61 |
+
61.0618 -3.9716 35.3227 H 0 0 0 0 0
|
| 62 |
+
58.7999 -2.8177 33.3663 H 0 0 0 0 0
|
| 63 |
+
58.0143 -1.7814 34.5829 H 0 0 0 0 0
|
| 64 |
+
59.7902 -1.8159 34.4556 H 0 0 0 0 0
|
| 65 |
+
60.3016 -7.3349 37.5771 H 0 0 0 0 0
|
| 66 |
+
58.8346 -8.0888 38.2484 H 0 0 0 0 0
|
| 67 |
+
60.1666 -9.1089 37.6516 H 0 0 0 0 0
|
| 68 |
+
57.3347 -8.5448 32.6194 H 0 0 0 0 0
|
| 69 |
+
56.9146 -6.4974 34.0152 H 0 0 0 0 0
|
| 70 |
+
57.9740 -10.1261 31.8735 H 0 0 0 0 0
|
| 71 |
+
59.2786 -13.5911 33.5870 H 0 0 0 0 0
|
| 72 |
+
60.7669 -10.8045 31.3521 H 0 0 0 0 0
|
| 73 |
+
66.0558 -10.6371 30.9235 H 0 0 0 0 0
|
| 74 |
+
65.4551 -12.5066 31.9281 H 0 0 0 0 0
|
| 75 |
+
63.5050 -13.8712 32.7244 H 0 0 0 0 0
|
| 76 |
+
61.6831 -9.0659 29.9417 H 0 0 0 0 0
|
| 77 |
+
63.4971 -8.9668 29.6210 H 0 0 0 0 0
|
| 78 |
+
63.7850 -7.6971 31.7043 H 0 0 0 0 0
|
| 79 |
+
62.4147 -6.3291 33.5996 H 0 0 0 0 0
|
| 80 |
+
62.7951 -5.2452 32.2389 H 0 0 0 0 0
|
| 81 |
+
61.1183 -5.3889 32.8208 H 0 0 0 0 0
|
| 82 |
+
60.3773 -7.0262 30.1160 H 0 0 0 0 0
|
| 83 |
+
59.9832 -8.1204 31.4645 H 0 0 0 0 0
|
| 84 |
+
59.8073 -6.3598 31.6659 H 0 0 0 0 0
|
| 85 |
+
1 2 1 0 0 0
|
| 86 |
+
2 7 1 0 0 0
|
| 87 |
+
7 13 1 0 0 0
|
| 88 |
+
7 8 1 0 0 0
|
| 89 |
+
8 9 1 0 0 0
|
| 90 |
+
8 6 1 0 0 0
|
| 91 |
+
6 4 1 0 0 0
|
| 92 |
+
4 5 2 0 0 0
|
| 93 |
+
4 3 1 0 0 0
|
| 94 |
+
9 11 1 0 0 0
|
| 95 |
+
9 10 1 0 0 0
|
| 96 |
+
11 16 1 0 0 0
|
| 97 |
+
11 12 1 0 0 0
|
| 98 |
+
12 13 1 0 0 0
|
| 99 |
+
13 15 1 0 0 0
|
| 100 |
+
13 14 1 0 0 0
|
| 101 |
+
16 17 1 0 0 0
|
| 102 |
+
17 23 4 0 0 0
|
| 103 |
+
17 18 4 0 0 0
|
| 104 |
+
18 20 4 0 0 0
|
| 105 |
+
18 19 1 0 0 0
|
| 106 |
+
20 24 1 0 0 0
|
| 107 |
+
20 21 4 0 0 0
|
| 108 |
+
21 28 1 0 0 0
|
| 109 |
+
21 22 4 0 0 0
|
| 110 |
+
22 23 4 0 0 0
|
| 111 |
+
28 29 1 0 0 0
|
| 112 |
+
28 27 2 0 0 0
|
| 113 |
+
27 30 1 0 0 0
|
| 114 |
+
27 25 1 0 0 0
|
| 115 |
+
25 26 2 0 0 0
|
| 116 |
+
25 24 1 0 0 0
|
| 117 |
+
30 31 1 0 0 0
|
| 118 |
+
31 33 1 0 0 0
|
| 119 |
+
31 32 2 0 0 0
|
| 120 |
+
33 39 4 0 0 0
|
| 121 |
+
33 34 4 0 0 0
|
| 122 |
+
34 35 4 0 0 0
|
| 123 |
+
35 40 1 0 0 0
|
| 124 |
+
35 36 4 0 0 0
|
| 125 |
+
36 38 4 0 0 0
|
| 126 |
+
36 37 1 0 0 0
|
| 127 |
+
38 39 4 0 0 0
|
| 128 |
+
40 41 1 0 0 0
|
| 129 |
+
41 42 2 0 0 0
|
| 130 |
+
42 44 1 0 0 0
|
| 131 |
+
42 43 1 0 0 0
|
| 132 |
+
1 45 1 0 0 0
|
| 133 |
+
1 46 1 0 0 0
|
| 134 |
+
1 47 1 0 0 0
|
| 135 |
+
3 48 1 0 0 0
|
| 136 |
+
3 49 1 0 0 0
|
| 137 |
+
7 50 1 0 0 0
|
| 138 |
+
8 51 1 0 0 0
|
| 139 |
+
9 52 1 0 0 0
|
| 140 |
+
10 53 1 0 0 0
|
| 141 |
+
11 54 1 0 0 0
|
| 142 |
+
14 55 1 0 0 0
|
| 143 |
+
14 56 1 0 0 0
|
| 144 |
+
14 57 1 0 0 0
|
| 145 |
+
15 58 1 0 0 0
|
| 146 |
+
15 59 1 0 0 0
|
| 147 |
+
15 60 1 0 0 0
|
| 148 |
+
19 61 1 0 0 0
|
| 149 |
+
19 62 1 0 0 0
|
| 150 |
+
19 63 1 0 0 0
|
| 151 |
+
22 64 1 0 0 0
|
| 152 |
+
23 65 1 0 0 0
|
| 153 |
+
29 66 1 0 0 0
|
| 154 |
+
30 67 1 0 0 0
|
| 155 |
+
34 68 1 0 0 0
|
| 156 |
+
37 69 1 0 0 0
|
| 157 |
+
38 70 1 0 0 0
|
| 158 |
+
39 71 1 0 0 0
|
| 159 |
+
40 72 1 0 0 0
|
| 160 |
+
40 73 1 0 0 0
|
| 161 |
+
41 74 1 0 0 0
|
| 162 |
+
43 75 1 0 0 0
|
| 163 |
+
43 76 1 0 0 0
|
| 164 |
+
43 77 1 0 0 0
|
| 165 |
+
44 78 1 0 0 0
|
| 166 |
+
44 79 1 0 0 0
|
| 167 |
+
44 80 1 0 0 0
|
| 168 |
+
M END
|
| 169 |
+
$$$$
|
1aj6/1aj6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1aj6/1aj6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1cin/1cin_ligand.mol2
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1cin_ligand
|
| 7 |
+
33 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 S1 -6.1220 3.6020 15.5180 S.3 1 MTS -0.0031
|
| 14 |
+
2 C2 -5.2970 2.1280 15.6510 C.2 1 MTS 0.1594
|
| 15 |
+
3 C3 -4.0240 2.1630 15.0510 C.2 1 MTS -0.0395
|
| 16 |
+
4 C4 -3.7950 3.4340 14.4350 C.2 1 MTS 0.0112
|
| 17 |
+
5 C5 -2.5480 3.8070 13.7010 C.3 1 MTS 0.0020
|
| 18 |
+
6 C6 -2.4560 5.3470 13.4550 C.3 1 MTS 0.0189
|
| 19 |
+
7 C7 -3.7100 5.9440 12.8360 C.3 1 MTS 0.0839
|
| 20 |
+
8 S8 -4.9690 5.9070 14.0730 S.o2 1 MTS 0.0018
|
| 21 |
+
9 C9 -4.9220 4.2820 14.5570 C.2 1 MTS 0.1413
|
| 22 |
+
10 S10 -5.8630 0.9030 16.7140 S.o2 1 MTS 0.0744
|
| 23 |
+
11 O11 -7.2960 0.8830 16.6510 O.2 1 MTS -0.1500
|
| 24 |
+
12 O12 -5.2860 1.0350 18.0140 O.2 1 MTS -0.1500
|
| 25 |
+
13 N13 -5.3260 -0.6530 16.1270 N.am 1 MTS -0.2605
|
| 26 |
+
14 N14 -2.5240 3.0910 12.4030 N.4 1 MTS 0.2358
|
| 27 |
+
15 C15 -3.5370 7.4160 12.4500 C.3 1 MTS -0.0423
|
| 28 |
+
16 O16 -6.2160 6.2230 13.4320 O.2 1 MTS -0.1710
|
| 29 |
+
17 O17 -4.5920 6.6940 15.2230 O.2 1 MTS -0.1710
|
| 30 |
+
18 C18 -1.1720 3.2170 11.8390 C.3 1 MTS -0.0436
|
| 31 |
+
19 H1 -3.3130 1.3381 15.0551 H 1 MTS 0.0415
|
| 32 |
+
20 H2 -1.6796 3.4963 14.3004 H 1 MTS 0.0966
|
| 33 |
+
21 H3 -1.6096 5.5407 12.7797 H 1 MTS 0.0356
|
| 34 |
+
22 H4 -2.2758 5.8426 14.4203 H 1 MTS 0.0356
|
| 35 |
+
23 H5 -4.0045 5.3569 11.9537 H 1 MTS 0.0538
|
| 36 |
+
24 H6 -5.5659 -1.4857 16.6261 H 1 MTS 0.1635
|
| 37 |
+
25 H7 -4.7788 -0.7107 15.2920 H 1 MTS 0.1635
|
| 38 |
+
26 H8 -3.1965 3.5008 11.7739 H 1 MTS 0.2024
|
| 39 |
+
27 H9 -2.7460 2.1181 12.5449 H 1 MTS 0.2024
|
| 40 |
+
28 H10 -2.7596 7.5033 11.6767 H 1 MTS 0.0248
|
| 41 |
+
29 H11 -3.2389 7.9950 13.3365 H 1 MTS 0.0248
|
| 42 |
+
30 H12 -4.4881 7.8069 12.0595 H 1 MTS 0.0248
|
| 43 |
+
31 H13 -1.1274 2.6928 10.8730 H 1 MTS 0.0777
|
| 44 |
+
32 H14 -0.4427 2.7717 12.5317 H 1 MTS 0.0777
|
| 45 |
+
33 H15 -0.9344 4.2807 11.6903 H 1 MTS 0.0777
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 9 1
|
| 48 |
+
2 1 2 1
|
| 49 |
+
3 2 10 1
|
| 50 |
+
4 2 3 2
|
| 51 |
+
5 3 4 1
|
| 52 |
+
6 4 9 2
|
| 53 |
+
7 4 5 1
|
| 54 |
+
8 5 14 1
|
| 55 |
+
9 5 6 1
|
| 56 |
+
10 6 7 1
|
| 57 |
+
11 7 15 1
|
| 58 |
+
12 7 8 1
|
| 59 |
+
13 8 17 2
|
| 60 |
+
14 8 16 2
|
| 61 |
+
15 8 9 1
|
| 62 |
+
16 14 18 1
|
| 63 |
+
17 10 13 am
|
| 64 |
+
18 10 12 2
|
| 65 |
+
19 10 11 2
|
| 66 |
+
20 3 19 1
|
| 67 |
+
21 5 20 1
|
| 68 |
+
22 6 21 1
|
| 69 |
+
23 6 22 1
|
| 70 |
+
24 7 23 1
|
| 71 |
+
25 13 24 1
|
| 72 |
+
26 13 25 1
|
| 73 |
+
27 14 26 1
|
| 74 |
+
28 14 27 1
|
| 75 |
+
29 15 28 1
|
| 76 |
+
30 15 29 1
|
| 77 |
+
31 15 30 1
|
| 78 |
+
32 18 31 1
|
| 79 |
+
33 18 32 1
|
| 80 |
+
34 18 33 1
|
| 81 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 82 |
+
1 MTS 1
|
| 83 |
+
|
1cin/1cin_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
|
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|
|
|
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|
|
|
|
|
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|
|
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|
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|
|
|
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|
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|
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|
|
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|
|
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|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
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|
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|
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|
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|
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|
|
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|
|
|
|
|
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|
|
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|
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|
|
|
|
| 1 |
+
1cin_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.1220 3.6020 15.5180 S 0 0 0 0 0
|
| 6 |
+
-5.2970 2.1280 15.6510 C 0 0 0 0 0
|
| 7 |
+
-4.0240 2.1630 15.0510 C 0 0 0 0 0
|
| 8 |
+
-3.7950 3.4340 14.4350 C 0 0 0 0 0
|
| 9 |
+
-2.5480 3.8070 13.7010 C 0 0 0 0 0
|
| 10 |
+
-2.4560 5.3470 13.4550 C 0 0 0 0 0
|
| 11 |
+
-3.7100 5.9440 12.8360 C 0 0 0 0 0
|
| 12 |
+
-4.9690 5.9070 14.0730 S 0 0 0 0 0
|
| 13 |
+
-4.9220 4.2820 14.5570 C 0 0 0 0 0
|
| 14 |
+
-5.8630 0.9030 16.7140 S 0 0 0 0 0
|
| 15 |
+
-7.2960 0.8830 16.6510 O 0 0 0 0 0
|
| 16 |
+
-5.2860 1.0350 18.0140 O 0 0 0 0 0
|
| 17 |
+
-5.3260 -0.6530 16.1270 N 0 0 0 0 0
|
| 18 |
+
-2.5240 3.0910 12.4030 N 0 3 0 0 0
|
| 19 |
+
-3.5370 7.4160 12.4500 C 0 0 0 0 0
|
| 20 |
+
-6.2160 6.2230 13.4320 O 0 0 0 0 0
|
| 21 |
+
-4.5920 6.6940 15.2230 O 0 0 0 0 0
|
| 22 |
+
-1.1720 3.2170 11.8390 C 0 0 0 0 0
|
| 23 |
+
-3.3124 1.3374 15.0551 H 0 0 0 0 0
|
| 24 |
+
-1.6916 3.5215 14.3119 H 0 0 0 0 0
|
| 25 |
+
-1.6359 5.5169 12.7573 H 0 0 0 0 0
|
| 26 |
+
-2.3130 5.8237 14.4248 H 0 0 0 0 0
|
| 27 |
+
-3.9452 5.3704 11.9395 H 0 0 0 0 0
|
| 28 |
+
-4.7251 -1.2376 16.7080 H 0 0 0 0 0
|
| 29 |
+
-5.6135 -0.9766 15.2034 H 0 0 0 0 0
|
| 30 |
+
-3.2106 3.4943 11.7655 H 0 0 0 0 0
|
| 31 |
+
-2.7588 2.1077 12.5387 H 0 0 0 0 0
|
| 32 |
+
-4.4801 7.8021 12.0633 H 0 0 0 0 0
|
| 33 |
+
-3.2417 7.9886 13.3292 H 0 0 0 0 0
|
| 34 |
+
-2.7665 7.5012 11.6837 H 0 0 0 0 0
|
| 35 |
+
-0.9378 4.2714 11.6922 H 0 0 0 0 0
|
| 36 |
+
-0.4504 2.7755 12.5263 H 0 0 0 0 0
|
| 37 |
+
-1.1291 2.6972 10.8819 H 0 0 0 0 0
|
| 38 |
+
1 9 4 0 0 0
|
| 39 |
+
1 2 4 0 0 0
|
| 40 |
+
2 10 1 0 0 0
|
| 41 |
+
2 3 4 0 0 0
|
| 42 |
+
3 4 4 0 0 0
|
| 43 |
+
4 9 4 0 0 0
|
| 44 |
+
4 5 1 0 0 0
|
| 45 |
+
5 14 1 0 0 0
|
| 46 |
+
5 6 1 0 0 0
|
| 47 |
+
6 7 1 0 0 0
|
| 48 |
+
7 15 1 0 0 0
|
| 49 |
+
7 8 1 0 0 0
|
| 50 |
+
8 17 2 0 0 0
|
| 51 |
+
8 16 2 0 0 0
|
| 52 |
+
8 9 1 0 0 0
|
| 53 |
+
14 18 1 0 0 0
|
| 54 |
+
10 13 1 0 0 0
|
| 55 |
+
10 12 2 0 0 0
|
| 56 |
+
10 11 2 0 0 0
|
| 57 |
+
3 19 1 0 0 0
|
| 58 |
+
5 20 1 0 0 0
|
| 59 |
+
6 21 1 0 0 0
|
| 60 |
+
6 22 1 0 0 0
|
| 61 |
+
7 23 1 0 0 0
|
| 62 |
+
13 24 1 0 0 0
|
| 63 |
+
13 25 1 0 0 0
|
| 64 |
+
14 26 1 0 0 0
|
| 65 |
+
14 27 1 0 0 0
|
| 66 |
+
15 28 1 0 0 0
|
| 67 |
+
15 29 1 0 0 0
|
| 68 |
+
15 30 1 0 0 0
|
| 69 |
+
18 31 1 0 0 0
|
| 70 |
+
18 32 1 0 0 0
|
| 71 |
+
18 33 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
1cin/1cin_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1cin/1cin_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1f0s/1f0s_ligand.mol2
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
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|
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|
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|
|
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|
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|
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|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1f0s_ligand
|
| 7 |
+
46 50 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C16 7.6060 1.0940 19.3540 C.ar 1 PR2 0.0662
|
| 14 |
+
2 C17 8.9380 0.8560 18.9180 C.ar 1 PR2 -0.0307
|
| 15 |
+
3 C18 9.1560 0.3320 17.6010 C.ar 1 PR2 -0.0429
|
| 16 |
+
4 C19 8.0090 0.0760 16.7810 C.ar 1 PR2 -0.0021
|
| 17 |
+
5 N20 6.7310 0.3140 17.2280 N.ar 1 PR2 -0.3094
|
| 18 |
+
6 C21 6.5230 0.8210 18.5140 C.ar 1 PR2 0.0437
|
| 19 |
+
7 C25 5.2240 1.0830 19.0410 C.2 1 PR2 -0.0157
|
| 20 |
+
8 C26 5.4170 1.5850 20.3580 C.2 1 PR2 0.1743
|
| 21 |
+
9 S27 7.0600 1.6950 20.8240 S.3 1 PR2 0.0039
|
| 22 |
+
10 N28 5.4360 6.6890 22.3610 N.am 1 PR2 -0.2553
|
| 23 |
+
11 C29 4.8530 5.5240 22.7290 C.2 1 PR2 0.2026
|
| 24 |
+
12 C30 5.1980 4.5040 21.6700 C.3 1 PR2 0.1287
|
| 25 |
+
13 C31 5.6910 5.3290 20.4780 C.3 1 PR2 0.0048
|
| 26 |
+
14 C32 6.1760 6.6130 21.1040 C.3 1 PR2 0.0405
|
| 27 |
+
15 N37 4.0380 3.7310 21.2460 N.am 1 PR2 -0.2231
|
| 28 |
+
16 S38 4.0940 2.1000 21.3290 S.o2 1 PR2 0.0861
|
| 29 |
+
17 O39 2.8170 1.7980 20.7620 O.2 1 PR2 -0.1474
|
| 30 |
+
18 O40 4.3660 1.8090 22.7100 O.2 1 PR2 -0.1474
|
| 31 |
+
19 O41 4.1840 5.3260 23.7370 O.2 1 PR2 -0.3946
|
| 32 |
+
20 C1 5.3970 7.9560 23.0940 C.3 1 PR2 0.0948
|
| 33 |
+
21 C5 8.2870 7.7370 25.3130 C.ar 1 PR2 0.0857
|
| 34 |
+
22 C2 8.8340 8.6580 24.3270 C.ar 1 PR2 -0.0204
|
| 35 |
+
23 C3 10.1640 9.1550 24.4650 C.ar 1 PR2 -0.0559
|
| 36 |
+
24 C4 10.9160 8.7110 25.5940 C.ar 1 PR2 -0.0154
|
| 37 |
+
25 N5 10.3610 7.8440 26.4980 N.ar 1 PR2 -0.3227
|
| 38 |
+
26 C6 9.1030 7.3430 26.4150 C.ar 1 PR2 0.0225
|
| 39 |
+
27 C27 7.8360 8.8770 23.3640 C.2 1 PR2 -0.0546
|
| 40 |
+
28 C28 6.7390 8.0990 23.7830 C.2 1 PR2 0.0715
|
| 41 |
+
29 N29 7.0010 7.4330 24.9230 N.pl3 1 PR2 -0.2628
|
| 42 |
+
30 H1 9.7766 1.0675 19.5715 H 1 PR2 0.0695
|
| 43 |
+
31 H2 10.1579 0.1355 17.2369 H 1 PR2 0.0648
|
| 44 |
+
32 H3 8.1531 -0.3161 15.7807 H 1 PR2 0.0774
|
| 45 |
+
33 H4 4.2720 0.9291 18.5350 H 1 PR2 0.0465
|
| 46 |
+
34 H5 5.9824 3.8244 22.0345 H 1 PR2 0.0754
|
| 47 |
+
35 H6 4.8716 5.5233 19.7704 H 1 PR2 0.0328
|
| 48 |
+
36 H7 6.5110 4.8132 19.9569 H 1 PR2 0.0328
|
| 49 |
+
37 H8 7.2596 6.5739 21.2889 H 1 PR2 0.0526
|
| 50 |
+
38 H9 5.9447 7.4745 20.4604 H 1 PR2 0.0526
|
| 51 |
+
39 H10 3.2178 4.1928 20.9084 H 1 PR2 0.1708
|
| 52 |
+
40 H11 4.5879 7.9388 23.8390 H 1 PR2 0.0746
|
| 53 |
+
41 H12 5.2368 8.7925 22.3979 H 1 PR2 0.0746
|
| 54 |
+
42 H13 10.5867 9.8425 23.7413 H 1 PR2 0.0594
|
| 55 |
+
43 H14 11.9317 9.0617 25.7369 H 1 PR2 0.0677
|
| 56 |
+
44 H15 8.7269 6.6598 27.1678 H 1 PR2 0.0746
|
| 57 |
+
45 H16 7.8970 9.5125 22.4817 H 1 PR2 0.0196
|
| 58 |
+
46 H17 6.3522 6.8047 25.4182 H 1 PR2 0.2294
|
| 59 |
+
@<TRIPOS>BOND
|
| 60 |
+
1 1 9 1
|
| 61 |
+
2 1 6 ar
|
| 62 |
+
3 1 2 ar
|
| 63 |
+
4 2 3 ar
|
| 64 |
+
5 3 4 ar
|
| 65 |
+
6 4 5 ar
|
| 66 |
+
7 5 6 ar
|
| 67 |
+
8 6 7 1
|
| 68 |
+
9 7 8 2
|
| 69 |
+
10 8 16 1
|
| 70 |
+
11 8 9 1
|
| 71 |
+
12 16 18 2
|
| 72 |
+
13 16 17 2
|
| 73 |
+
14 16 15 am
|
| 74 |
+
15 15 12 1
|
| 75 |
+
16 12 13 1
|
| 76 |
+
17 12 11 1
|
| 77 |
+
18 11 19 2
|
| 78 |
+
19 11 10 am
|
| 79 |
+
20 10 20 1
|
| 80 |
+
21 10 14 1
|
| 81 |
+
22 14 13 1
|
| 82 |
+
23 20 28 1
|
| 83 |
+
24 28 29 1
|
| 84 |
+
25 28 27 2
|
| 85 |
+
26 27 22 1
|
| 86 |
+
27 22 23 ar
|
| 87 |
+
28 22 21 ar
|
| 88 |
+
29 21 29 1
|
| 89 |
+
30 21 26 ar
|
| 90 |
+
31 26 25 ar
|
| 91 |
+
32 25 24 ar
|
| 92 |
+
33 24 23 ar
|
| 93 |
+
34 2 30 1
|
| 94 |
+
35 3 31 1
|
| 95 |
+
36 4 32 1
|
| 96 |
+
37 7 33 1
|
| 97 |
+
38 12 34 1
|
| 98 |
+
39 13 35 1
|
| 99 |
+
40 13 36 1
|
| 100 |
+
41 14 37 1
|
| 101 |
+
42 14 38 1
|
| 102 |
+
43 15 39 1
|
| 103 |
+
44 20 40 1
|
| 104 |
+
45 20 41 1
|
| 105 |
+
46 23 42 1
|
| 106 |
+
47 24 43 1
|
| 107 |
+
48 26 44 1
|
| 108 |
+
49 27 45 1
|
| 109 |
+
50 29 46 1
|
| 110 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 111 |
+
1 PR2 1
|
| 112 |
+
|
1f0s/1f0s_ligand.sdf
ADDED
|
@@ -0,0 +1,100 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1f0s_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
45 49 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
7.6060 1.0940 19.3540 C 0 0 0 0 0
|
| 6 |
+
8.9380 0.8560 18.9180 C 0 0 0 0 0
|
| 7 |
+
9.1560 0.3320 17.6010 C 0 0 0 0 0
|
| 8 |
+
8.0090 0.0760 16.7810 C 0 0 0 0 0
|
| 9 |
+
6.7310 0.3140 17.2280 N 0 0 0 0 0
|
| 10 |
+
6.5230 0.8210 18.5140 C 0 0 0 0 0
|
| 11 |
+
5.2240 1.0830 19.0410 C 0 0 0 0 0
|
| 12 |
+
5.4170 1.5850 20.3580 C 0 0 0 0 0
|
| 13 |
+
7.0600 1.6950 20.8240 S 0 0 0 0 0
|
| 14 |
+
5.4360 6.6890 22.3610 N 0 0 0 0 0
|
| 15 |
+
4.8530 5.5240 22.7290 C 0 0 0 0 0
|
| 16 |
+
5.1980 4.5040 21.6700 C 0 0 0 0 0
|
| 17 |
+
5.6910 5.3290 20.4780 C 0 0 0 0 0
|
| 18 |
+
6.1760 6.6130 21.1040 C 0 0 0 0 0
|
| 19 |
+
4.0380 3.7310 21.2460 N 0 0 0 0 0
|
| 20 |
+
4.0940 2.1000 21.3290 S 0 0 0 0 0
|
| 21 |
+
2.8170 1.7980 20.7620 O 0 0 0 0 0
|
| 22 |
+
4.3660 1.8090 22.7100 O 0 0 0 0 0
|
| 23 |
+
4.1840 5.3260 23.7370 O 0 0 0 0 0
|
| 24 |
+
5.3970 7.9560 23.0940 C 0 0 0 0 0
|
| 25 |
+
8.2870 7.7370 25.3130 C 0 0 0 0 0
|
| 26 |
+
8.8340 8.6580 24.3270 C 0 0 0 0 0
|
| 27 |
+
10.1640 9.1550 24.4650 C 0 0 0 0 0
|
| 28 |
+
10.9160 8.7110 25.5940 C 0 0 0 0 0
|
| 29 |
+
10.3610 7.8440 26.4980 N 0 0 0 0 0
|
| 30 |
+
9.1030 7.3430 26.4150 C 0 0 0 0 0
|
| 31 |
+
7.8360 8.8770 23.3640 C 0 0 0 0 0
|
| 32 |
+
6.7390 8.0990 23.7830 C 0 0 0 0 0
|
| 33 |
+
7.0010 7.4330 24.9230 N 0 0 0 0 0
|
| 34 |
+
9.7813 1.0687 19.5751 H 0 0 0 0 0
|
| 35 |
+
10.1635 0.1345 17.2349 H 0 0 0 0 0
|
| 36 |
+
8.1539 -0.3183 15.7752 H 0 0 0 0 0
|
| 37 |
+
4.2712 0.9290 18.5346 H 0 0 0 0 0
|
| 38 |
+
5.9293 3.7924 22.0533 H 0 0 0 0 0
|
| 39 |
+
4.9083 5.4980 19.7385 H 0 0 0 0 0
|
| 40 |
+
6.4743 4.8196 19.9167 H 0 0 0 0 0
|
| 41 |
+
7.2552 6.6184 21.2568 H 0 0 0 0 0
|
| 42 |
+
5.9994 7.4786 20.4655 H 0 0 0 0 0
|
| 43 |
+
3.2014 4.2021 20.9017 H 0 0 0 0 0
|
| 44 |
+
4.5841 7.9608 23.8201 H 0 0 0 0 0
|
| 45 |
+
5.2155 8.7915 22.4179 H 0 0 0 0 0
|
| 46 |
+
10.5890 9.8463 23.7373 H 0 0 0 0 0
|
| 47 |
+
11.9373 9.0636 25.7377 H 0 0 0 0 0
|
| 48 |
+
8.7248 6.6560 27.1720 H 0 0 0 0 0
|
| 49 |
+
7.8970 9.5131 22.4809 H 0 0 0 0 0
|
| 50 |
+
1 9 4 0 0 0
|
| 51 |
+
1 6 4 0 0 0
|
| 52 |
+
1 2 4 0 0 0
|
| 53 |
+
2 3 4 0 0 0
|
| 54 |
+
3 4 4 0 0 0
|
| 55 |
+
4 5 4 0 0 0
|
| 56 |
+
5 6 4 0 0 0
|
| 57 |
+
6 7 4 0 0 0
|
| 58 |
+
7 8 4 0 0 0
|
| 59 |
+
8 16 1 0 0 0
|
| 60 |
+
8 9 4 0 0 0
|
| 61 |
+
16 18 2 0 0 0
|
| 62 |
+
16 17 2 0 0 0
|
| 63 |
+
16 15 1 0 0 0
|
| 64 |
+
15 12 1 0 0 0
|
| 65 |
+
12 13 1 0 0 0
|
| 66 |
+
12 11 1 0 0 0
|
| 67 |
+
11 19 2 0 0 0
|
| 68 |
+
11 10 1 0 0 0
|
| 69 |
+
10 20 1 0 0 0
|
| 70 |
+
10 14 1 0 0 0
|
| 71 |
+
14 13 1 0 0 0
|
| 72 |
+
20 28 1 0 0 0
|
| 73 |
+
28 29 4 0 0 0
|
| 74 |
+
28 27 4 0 0 0
|
| 75 |
+
27 22 4 0 0 0
|
| 76 |
+
22 23 4 0 0 0
|
| 77 |
+
22 21 4 0 0 0
|
| 78 |
+
21 29 4 0 0 0
|
| 79 |
+
21 26 4 0 0 0
|
| 80 |
+
26 25 4 0 0 0
|
| 81 |
+
25 24 4 0 0 0
|
| 82 |
+
24 23 4 0 0 0
|
| 83 |
+
2 30 1 0 0 0
|
| 84 |
+
3 31 1 0 0 0
|
| 85 |
+
4 32 1 0 0 0
|
| 86 |
+
7 33 1 0 0 0
|
| 87 |
+
12 34 1 0 0 0
|
| 88 |
+
13 35 1 0 0 0
|
| 89 |
+
13 36 1 0 0 0
|
| 90 |
+
14 37 1 0 0 0
|
| 91 |
+
14 38 1 0 0 0
|
| 92 |
+
15 39 1 0 0 0
|
| 93 |
+
20 40 1 0 0 0
|
| 94 |
+
20 41 1 0 0 0
|
| 95 |
+
23 42 1 0 0 0
|
| 96 |
+
24 43 1 0 0 0
|
| 97 |
+
26 44 1 0 0 0
|
| 98 |
+
27 45 1 0 0 0
|
| 99 |
+
M END
|
| 100 |
+
$$$$
|
1f0s/1f0s_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1f0s/1f0s_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ft7/1ft7_ligand.mol2
ADDED
|
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ft7_ligand
|
| 7 |
+
23 22 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CA 35.0780 -3.0720 41.7080 C.3 1 PLU 0.0444
|
| 14 |
+
2 CB 33.9680 -2.7790 42.7370 C.3 1 PLU 0.0083
|
| 15 |
+
3 CG 32.7870 -1.8520 42.3270 C.3 1 PLU -0.0402
|
| 16 |
+
4 CD1 31.8170 -2.1500 43.4880 C.3 1 PLU -0.0624
|
| 17 |
+
5 CD2 33.0710 -0.3640 42.0870 C.3 1 PLU -0.0624
|
| 18 |
+
6 N 34.5580 -3.6180 40.4430 N.4 1 PLU 0.2328
|
| 19 |
+
7 P 36.4610 -4.1160 41.9880 P.3 1 PLU 0.1102
|
| 20 |
+
8 O1 36.0210 -5.5900 42.1730 O.co2 1 PLU -0.5586
|
| 21 |
+
9 O2 37.1790 -3.7050 43.2940 O.co2 1 PLU -0.5586
|
| 22 |
+
10 O3 37.4960 -3.9910 40.7370 O.co2 1 PLU -0.5586
|
| 23 |
+
11 H1 35.4997 -2.0775 41.5003 H 1 PLU 0.1049
|
| 24 |
+
12 H2 34.4516 -2.3181 43.6109 H 1 PLU 0.0338
|
| 25 |
+
13 H3 33.5329 -3.7468 43.0267 H 1 PLU 0.0338
|
| 26 |
+
14 H4 32.3567 -2.2276 41.3869 H 1 PLU 0.0298
|
| 27 |
+
15 H5 30.8970 -1.5614 43.3574 H 1 PLU 0.0232
|
| 28 |
+
16 H6 32.2929 -1.8795 44.4421 H 1 PLU 0.0232
|
| 29 |
+
17 H7 31.5690 -3.2217 43.4928 H 1 PLU 0.0232
|
| 30 |
+
18 H8 33.7691 -0.2553 41.2439 H 1 PLU 0.0232
|
| 31 |
+
19 H9 33.5175 0.0747 42.9916 H 1 PLU 0.0232
|
| 32 |
+
20 H10 32.1302 0.1558 41.8533 H 1 PLU 0.0232
|
| 33 |
+
21 H11 33.7426 -3.0963 40.1619 H 1 PLU 0.2011
|
| 34 |
+
22 H12 34.3094 -4.5863 40.5719 H 1 PLU 0.2011
|
| 35 |
+
23 H13 35.2660 -3.5450 39.7293 H 1 PLU 0.2011
|
| 36 |
+
@<TRIPOS>BOND
|
| 37 |
+
1 1 2 1
|
| 38 |
+
2 1 6 1
|
| 39 |
+
3 1 7 1
|
| 40 |
+
4 2 3 1
|
| 41 |
+
5 3 4 1
|
| 42 |
+
6 3 5 1
|
| 43 |
+
7 7 8 ar
|
| 44 |
+
8 7 9 ar
|
| 45 |
+
9 7 10 ar
|
| 46 |
+
10 1 11 1
|
| 47 |
+
11 2 12 1
|
| 48 |
+
12 2 13 1
|
| 49 |
+
13 3 14 1
|
| 50 |
+
14 4 15 1
|
| 51 |
+
15 4 16 1
|
| 52 |
+
16 4 17 1
|
| 53 |
+
17 5 18 1
|
| 54 |
+
18 5 19 1
|
| 55 |
+
19 5 20 1
|
| 56 |
+
20 6 21 1
|
| 57 |
+
21 6 22 1
|
| 58 |
+
22 6 23 1
|
| 59 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 60 |
+
1 PLU 1
|
| 61 |
+
|
1ft7/1ft7_ligand.sdf
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ft7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
25 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.0780 -3.0720 41.7080 C 0 0 0 0 0
|
| 6 |
+
33.9680 -2.7790 42.7370 C 0 0 0 0 0
|
| 7 |
+
32.7870 -1.8520 42.3270 C 0 0 0 0 0
|
| 8 |
+
31.8170 -2.1500 43.4880 C 0 0 0 0 0
|
| 9 |
+
33.0710 -0.3640 42.0870 C 0 0 0 0 0
|
| 10 |
+
34.5580 -3.6180 40.4430 N 0 3 0 0 0
|
| 11 |
+
36.4610 -4.1160 41.9880 P 0 0 0 0 0
|
| 12 |
+
36.0210 -5.5900 42.1730 O 0 0 0 0 0
|
| 13 |
+
37.1790 -3.7050 43.2940 O 0 0 0 0 0
|
| 14 |
+
37.4960 -3.9910 40.7370 O 0 0 0 0 0
|
| 15 |
+
35.4539 -2.0498 41.7502 H 0 0 0 0 0
|
| 16 |
+
34.4693 -2.2533 43.5497 H 0 0 0 0 0
|
| 17 |
+
33.5090 -3.7468 42.9390 H 0 0 0 0 0
|
| 18 |
+
32.4193 -2.0637 41.3230 H 0 0 0 0 0
|
| 19 |
+
32.2314 -1.7564 44.4161 H 0 0 0 0 0
|
| 20 |
+
30.8561 -1.6759 43.2878 H 0 0 0 0 0
|
| 21 |
+
31.6802 -3.2276 43.5779 H 0 0 0 0 0
|
| 22 |
+
32.1380 0.1499 41.8556 H 0 0 0 0 0
|
| 23 |
+
33.5133 0.0694 42.9840 H 0 0 0 0 0
|
| 24 |
+
33.7628 -0.2576 41.2514 H 0 0 0 0 0
|
| 25 |
+
33.7330 -3.0894 40.1596 H 0 0 0 0 0
|
| 26 |
+
35.2753 -3.5437 39.7216 H 0 0 0 0 0
|
| 27 |
+
34.3068 -4.5978 40.5747 H 0 0 0 0 0
|
| 28 |
+
35.5680 -5.8893 41.3813 H 0 0 0 0 0
|
| 29 |
+
37.0491 -4.2464 39.9267 H 0 0 0 0 0
|
| 30 |
+
1 2 1 0 0 0
|
| 31 |
+
1 6 1 0 0 0
|
| 32 |
+
1 7 1 0 0 0
|
| 33 |
+
2 3 1 0 0 0
|
| 34 |
+
3 4 1 0 0 0
|
| 35 |
+
3 5 1 0 0 0
|
| 36 |
+
7 8 1 0 0 0
|
| 37 |
+
7 9 2 0 0 0
|
| 38 |
+
7 10 1 0 0 0
|
| 39 |
+
1 11 1 0 0 0
|
| 40 |
+
2 12 1 0 0 0
|
| 41 |
+
2 13 1 0 0 0
|
| 42 |
+
3 14 1 0 0 0
|
| 43 |
+
4 15 1 0 0 0
|
| 44 |
+
4 16 1 0 0 0
|
| 45 |
+
4 17 1 0 0 0
|
| 46 |
+
5 18 1 0 0 0
|
| 47 |
+
5 19 1 0 0 0
|
| 48 |
+
5 20 1 0 0 0
|
| 49 |
+
6 21 1 0 0 0
|
| 50 |
+
6 22 1 0 0 0
|
| 51 |
+
6 23 1 0 0 0
|
| 52 |
+
8 24 1 0 0 0
|
| 53 |
+
10 25 1 0 0 0
|
| 54 |
+
M END
|
| 55 |
+
$$$$
|
1ft7/1ft7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ft7/1ft7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h9z/1h9z_ligand.mol2
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1h9z_ligand
|
| 7 |
+
39 41 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 34.8210 14.6190 9.6270 C.ar 1 RWF 0.0518
|
| 14 |
+
2 C2 30.8510 14.2270 9.5720 C.3 1 RWF 0.0390
|
| 15 |
+
3 C3 30.5470 14.0430 11.0820 C.3 1 RWF 0.0388
|
| 16 |
+
4 C4 29.0770 14.0520 11.4070 C.2 1 RWF 0.1055
|
| 17 |
+
5 C5 28.5420 13.2490 12.5600 C.3 1 RWF 0.0097
|
| 18 |
+
6 C6 30.5360 12.9520 8.7410 C.ar 1 RWF -0.0312
|
| 19 |
+
7 C7 30.0190 13.0550 7.4230 C.ar 1 RWF -0.0587
|
| 20 |
+
8 C8 29.7310 11.8960 6.6510 C.ar 1 RWF -0.0685
|
| 21 |
+
9 C9 29.9510 10.6210 7.1770 C.ar 1 RWF -0.0688
|
| 22 |
+
10 C10 30.4510 10.4960 8.4530 C.ar 1 RWF -0.0685
|
| 23 |
+
11 C11 32.4790 15.9140 8.5600 C.2 1 RWF 0.2575
|
| 24 |
+
12 C12 30.7460 11.6410 9.2420 C.ar 1 RWF -0.0587
|
| 25 |
+
13 C13 32.3060 14.7100 9.3690 C.2 1 RWF 0.0739
|
| 26 |
+
14 C14 33.4480 14.0920 9.8910 C.2 1 RWF 0.1100
|
| 27 |
+
15 C15 36.0370 14.0390 10.1110 C.ar 1 RWF -0.0559
|
| 28 |
+
16 C16 37.2800 14.6180 9.7850 C.ar 1 RWF -0.0699
|
| 29 |
+
17 C17 37.3390 15.7790 8.9730 C.ar 1 RWF -0.0679
|
| 30 |
+
18 C18 36.1650 16.3700 8.4900 C.ar 1 RWF -0.0243
|
| 31 |
+
19 C19 34.9180 15.7850 8.8180 C.ar 1 RWF 0.1390
|
| 32 |
+
20 O1 33.7730 16.4000 8.3140 O.3 1 RWF -0.2152
|
| 33 |
+
21 O2 31.5700 16.5570 8.0530 O.2 1 RWF -0.3852
|
| 34 |
+
22 O3 28.2330 14.8170 10.5850 O.2 1 RWF -0.3916
|
| 35 |
+
23 O4 33.4490 12.9750 10.6620 O.3 1 RWF -0.3319
|
| 36 |
+
24 H1 30.1877 15.0222 9.2009 H 1 RWF 0.0591
|
| 37 |
+
25 H2 31.0305 14.8610 11.6362 H 1 RWF 0.0536
|
| 38 |
+
26 H3 30.9689 13.0805 11.4068 H 1 RWF 0.0536
|
| 39 |
+
27 H4 27.4532 13.3886 12.6301 H 1 RWF 0.0459
|
| 40 |
+
28 H5 29.0158 13.5870 13.4934 H 1 RWF 0.0459
|
| 41 |
+
29 H6 28.7655 12.1839 12.4001 H 1 RWF 0.0459
|
| 42 |
+
30 H7 29.8404 14.0356 6.9970 H 1 RWF 0.0558
|
| 43 |
+
31 H8 29.3377 12.0029 5.6465 H 1 RWF 0.0599
|
| 44 |
+
32 H9 29.7302 9.7392 6.5864 H 1 RWF 0.0559
|
| 45 |
+
33 H10 30.6228 9.5075 8.8634 H 1 RWF 0.0599
|
| 46 |
+
34 H11 31.1383 11.5104 10.2441 H 1 RWF 0.0558
|
| 47 |
+
35 H12 36.0016 13.1505 10.7310 H 1 RWF 0.0603
|
| 48 |
+
36 H13 38.1959 14.1733 10.1571 H 1 RWF 0.0539
|
| 49 |
+
37 H14 38.3008 16.2126 8.7241 H 1 RWF 0.0599
|
| 50 |
+
38 H15 36.2102 17.2613 7.8747 H 1 RWF 0.0558
|
| 51 |
+
39 H16 32.9490 13.1373 11.4533 H 1 RWF 0.2498
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 14 1
|
| 54 |
+
2 1 15 ar
|
| 55 |
+
3 19 1 ar
|
| 56 |
+
4 2 3 1
|
| 57 |
+
5 2 6 1
|
| 58 |
+
6 13 2 1
|
| 59 |
+
7 3 4 1
|
| 60 |
+
8 4 5 1
|
| 61 |
+
9 6 7 ar
|
| 62 |
+
10 6 12 ar
|
| 63 |
+
11 7 8 ar
|
| 64 |
+
12 8 9 ar
|
| 65 |
+
13 10 9 ar
|
| 66 |
+
14 12 10 ar
|
| 67 |
+
15 14 13 2
|
| 68 |
+
16 14 23 1
|
| 69 |
+
17 15 16 ar
|
| 70 |
+
18 17 16 ar
|
| 71 |
+
19 18 17 ar
|
| 72 |
+
20 19 18 ar
|
| 73 |
+
21 20 19 1
|
| 74 |
+
22 4 22 2
|
| 75 |
+
23 11 21 2
|
| 76 |
+
24 20 11 1
|
| 77 |
+
25 13 11 1
|
| 78 |
+
26 2 24 1
|
| 79 |
+
27 3 25 1
|
| 80 |
+
28 3 26 1
|
| 81 |
+
29 5 27 1
|
| 82 |
+
30 5 28 1
|
| 83 |
+
31 5 29 1
|
| 84 |
+
32 7 30 1
|
| 85 |
+
33 8 31 1
|
| 86 |
+
34 9 32 1
|
| 87 |
+
35 10 33 1
|
| 88 |
+
36 12 34 1
|
| 89 |
+
37 15 35 1
|
| 90 |
+
38 16 36 1
|
| 91 |
+
39 17 37 1
|
| 92 |
+
40 18 38 1
|
| 93 |
+
41 23 39 1
|
| 94 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 95 |
+
1 RWF 1
|
| 96 |
+
|
1h9z/1h9z_ligand.sdf
ADDED
|
@@ -0,0 +1,86 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1h9z_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
34.8210 14.6190 9.6270 C 0 0 0 0 0
|
| 6 |
+
30.8510 14.2270 9.5720 C 0 0 0 0 0
|
| 7 |
+
30.5470 14.0430 11.0820 C 0 0 0 0 0
|
| 8 |
+
29.0770 14.0520 11.4070 C 0 0 0 0 0
|
| 9 |
+
28.5420 13.2490 12.5600 C 0 0 0 0 0
|
| 10 |
+
30.5360 12.9520 8.7410 C 0 0 0 0 0
|
| 11 |
+
30.0190 13.0550 7.4230 C 0 0 0 0 0
|
| 12 |
+
29.7310 11.8960 6.6510 C 0 0 0 0 0
|
| 13 |
+
29.9510 10.6210 7.1770 C 0 0 0 0 0
|
| 14 |
+
30.4510 10.4960 8.4530 C 0 0 0 0 0
|
| 15 |
+
32.4790 15.9140 8.5600 C 0 0 0 0 0
|
| 16 |
+
30.7460 11.6410 9.2420 C 0 0 0 0 0
|
| 17 |
+
32.3060 14.7100 9.3690 C 0 0 0 0 0
|
| 18 |
+
33.4480 14.0920 9.8910 C 0 0 0 0 0
|
| 19 |
+
36.0370 14.0390 10.1110 C 0 0 0 0 0
|
| 20 |
+
37.2800 14.6180 9.7850 C 0 0 0 0 0
|
| 21 |
+
37.3390 15.7790 8.9730 C 0 0 0 0 0
|
| 22 |
+
36.1650 16.3700 8.4900 C 0 0 0 0 0
|
| 23 |
+
34.9180 15.7850 8.8180 C 0 0 0 0 0
|
| 24 |
+
33.7730 16.4000 8.3140 O 0 0 0 0 0
|
| 25 |
+
31.5700 16.5570 8.0530 O 0 0 0 0 0
|
| 26 |
+
28.2330 14.8170 10.5850 O 0 0 0 0 0
|
| 27 |
+
33.4490 12.9750 10.6620 O 0 0 0 0 0
|
| 28 |
+
30.1823 14.9998 9.1929 H 0 0 0 0 0
|
| 29 |
+
31.0036 14.8793 11.6113 H 0 0 0 0 0
|
| 30 |
+
30.9410 13.0709 11.3784 H 0 0 0 0 0
|
| 31 |
+
28.0470 13.9153 13.2665 H 0 0 0 0 0
|
| 32 |
+
27.8270 12.5147 12.1890 H 0 0 0 0 0
|
| 33 |
+
29.3655 12.7368 13.0575 H 0 0 0 0 0
|
| 34 |
+
29.8394 14.0411 6.9946 H 0 0 0 0 0
|
| 35 |
+
29.3355 12.0035 5.6410 H 0 0 0 0 0
|
| 36 |
+
29.7290 9.7344 6.5831 H 0 0 0 0 0
|
| 37 |
+
30.6238 9.5020 8.8657 H 0 0 0 0 0
|
| 38 |
+
31.1405 11.5097 10.2496 H 0 0 0 0 0
|
| 39 |
+
36.0015 13.1456 10.7344 H 0 0 0 0 0
|
| 40 |
+
38.2010 14.1709 10.1591 H 0 0 0 0 0
|
| 41 |
+
38.3062 16.2150 8.7227 H 0 0 0 0 0
|
| 42 |
+
36.2104 17.2662 7.8713 H 0 0 0 0 0
|
| 43 |
+
34.3526 12.7484 10.8939 H 0 0 0 0 0
|
| 44 |
+
1 14 1 0 0 0
|
| 45 |
+
1 15 4 0 0 0
|
| 46 |
+
19 1 4 0 0 0
|
| 47 |
+
2 3 1 0 0 0
|
| 48 |
+
2 6 1 0 0 0
|
| 49 |
+
13 2 1 0 0 0
|
| 50 |
+
3 4 1 0 0 0
|
| 51 |
+
4 5 1 0 0 0
|
| 52 |
+
6 7 4 0 0 0
|
| 53 |
+
6 12 4 0 0 0
|
| 54 |
+
7 8 4 0 0 0
|
| 55 |
+
8 9 4 0 0 0
|
| 56 |
+
10 9 4 0 0 0
|
| 57 |
+
12 10 4 0 0 0
|
| 58 |
+
14 13 2 0 0 0
|
| 59 |
+
14 23 1 0 0 0
|
| 60 |
+
15 16 4 0 0 0
|
| 61 |
+
17 16 4 0 0 0
|
| 62 |
+
18 17 4 0 0 0
|
| 63 |
+
19 18 4 0 0 0
|
| 64 |
+
20 19 1 0 0 0
|
| 65 |
+
4 22 2 0 0 0
|
| 66 |
+
11 21 2 0 0 0
|
| 67 |
+
20 11 1 0 0 0
|
| 68 |
+
13 11 1 0 0 0
|
| 69 |
+
2 24 1 0 0 0
|
| 70 |
+
3 25 1 0 0 0
|
| 71 |
+
3 26 1 0 0 0
|
| 72 |
+
5 27 1 0 0 0
|
| 73 |
+
5 28 1 0 0 0
|
| 74 |
+
5 29 1 0 0 0
|
| 75 |
+
7 30 1 0 0 0
|
| 76 |
+
8 31 1 0 0 0
|
| 77 |
+
9 32 1 0 0 0
|
| 78 |
+
10 33 1 0 0 0
|
| 79 |
+
12 34 1 0 0 0
|
| 80 |
+
15 35 1 0 0 0
|
| 81 |
+
16 36 1 0 0 0
|
| 82 |
+
17 37 1 0 0 0
|
| 83 |
+
18 38 1 0 0 0
|
| 84 |
+
23 39 1 0 0 0
|
| 85 |
+
M END
|
| 86 |
+
$$$$
|
1h9z/1h9z_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h9z/1h9z_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jd0/1jd0_ligand.mol2
ADDED
|
@@ -0,0 +1,54 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jd0_ligand
|
| 7 |
+
19 19 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 17.7910 5.5370 25.4360 C.2 1 AZM 0.2562
|
| 14 |
+
2 C2 18.3440 7.6770 25.9060 C.2 1 AZM 0.2252
|
| 15 |
+
3 C3 20.0180 9.4550 25.9800 C.2 1 AZM 0.2120
|
| 16 |
+
4 C4 21.1630 8.5180 26.3180 C.3 1 AZM 0.0337
|
| 17 |
+
5 N1 16.9530 3.1160 26.1670 N.am 1 AZM -0.2565
|
| 18 |
+
6 N2 17.0840 7.4740 26.1280 N.2 1 AZM -0.2573
|
| 19 |
+
7 N3 16.7400 6.1820 25.8430 N.2 1 AZM -0.2476
|
| 20 |
+
8 N4 18.7460 8.9460 26.1660 N.am 1 AZM -0.1925
|
| 21 |
+
9 O1 19.0790 3.3380 24.8410 O.2 1 AZM -0.1452
|
| 22 |
+
10 O2 17.0690 3.7740 23.6530 O.2 1 AZM -0.1452
|
| 23 |
+
11 O3 20.2920 10.5820 25.5720 O.2 1 AZM -0.3804
|
| 24 |
+
12 S1 17.7110 3.8300 24.9650 S.o2 1 AZM 0.0991
|
| 25 |
+
13 S2 19.2630 6.3840 25.3560 S.3 1 AZM 0.0874
|
| 26 |
+
14 H1 22.1203 9.0270 26.1324 H 1 AZM 0.0474
|
| 27 |
+
15 H2 21.0983 7.6180 25.6888 H 1 AZM 0.0474
|
| 28 |
+
16 H3 21.1004 8.2299 27.3777 H 1 AZM 0.0474
|
| 29 |
+
17 H4 16.7822 2.1312 26.1359 H 1 AZM 0.1638
|
| 30 |
+
18 H5 16.6471 3.6519 26.9540 H 1 AZM 0.1638
|
| 31 |
+
19 H6 18.0562 9.5737 26.5268 H 1 AZM 0.2411
|
| 32 |
+
@<TRIPOS>BOND
|
| 33 |
+
1 1 7 2
|
| 34 |
+
2 1 12 1
|
| 35 |
+
3 13 1 1
|
| 36 |
+
4 2 6 2
|
| 37 |
+
5 8 2 1
|
| 38 |
+
6 2 13 1
|
| 39 |
+
7 3 4 1
|
| 40 |
+
8 3 8 am
|
| 41 |
+
9 3 11 2
|
| 42 |
+
10 12 5 am
|
| 43 |
+
11 6 7 1
|
| 44 |
+
12 12 9 2
|
| 45 |
+
13 12 10 2
|
| 46 |
+
14 4 14 1
|
| 47 |
+
15 4 15 1
|
| 48 |
+
16 4 16 1
|
| 49 |
+
17 5 17 1
|
| 50 |
+
18 5 18 1
|
| 51 |
+
19 8 19 1
|
| 52 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 53 |
+
1 AZM 1
|
| 54 |
+
|
1jd0/1jd0_ligand.sdf
ADDED
|
@@ -0,0 +1,44 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jd0_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
19 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
17.7910 5.5370 25.4360 C 0 0 0 0 0
|
| 6 |
+
18.3440 7.6770 25.9060 C 0 0 0 0 0
|
| 7 |
+
20.0180 9.4550 25.9800 C 0 0 0 0 0
|
| 8 |
+
21.1630 8.5180 26.3180 C 0 0 0 0 0
|
| 9 |
+
16.9530 3.1160 26.1670 N 0 0 0 0 0
|
| 10 |
+
17.0840 7.4740 26.1280 N 0 0 0 0 0
|
| 11 |
+
16.7400 6.1820 25.8430 N 0 0 0 0 0
|
| 12 |
+
18.7460 8.9460 26.1660 N 0 0 0 0 0
|
| 13 |
+
19.0790 3.3380 24.8410 O 0 0 0 0 0
|
| 14 |
+
17.0690 3.7740 23.6530 O 0 0 0 0 0
|
| 15 |
+
20.2920 10.5820 25.5720 O 0 0 0 0 0
|
| 16 |
+
17.7110 3.8300 24.9650 S 0 0 0 0 0
|
| 17 |
+
19.2630 6.3840 25.3560 S 0 0 0 0 0
|
| 18 |
+
21.7728 8.3561 25.4292 H 0 0 0 0 0
|
| 19 |
+
21.7743 8.9620 27.1037 H 0 0 0 0 0
|
| 20 |
+
20.7614 7.5653 26.6631 H 0 0 0 0 0
|
| 21 |
+
17.4352 2.4149 26.7294 H 0 0 0 0 0
|
| 22 |
+
15.9846 3.3592 26.3755 H 0 0 0 0 0
|
| 23 |
+
18.0424 9.5863 26.5341 H 0 0 0 0 0
|
| 24 |
+
1 7 4 0 0 0
|
| 25 |
+
1 12 1 0 0 0
|
| 26 |
+
13 1 4 0 0 0
|
| 27 |
+
2 6 4 0 0 0
|
| 28 |
+
8 2 1 0 0 0
|
| 29 |
+
2 13 4 0 0 0
|
| 30 |
+
3 4 1 0 0 0
|
| 31 |
+
3 8 1 0 0 0
|
| 32 |
+
3 11 2 0 0 0
|
| 33 |
+
12 5 1 0 0 0
|
| 34 |
+
6 7 4 0 0 0
|
| 35 |
+
12 9 2 0 0 0
|
| 36 |
+
12 10 2 0 0 0
|
| 37 |
+
4 14 1 0 0 0
|
| 38 |
+
4 15 1 0 0 0
|
| 39 |
+
4 16 1 0 0 0
|
| 40 |
+
5 17 1 0 0 0
|
| 41 |
+
5 18 1 0 0 0
|
| 42 |
+
8 19 1 0 0 0
|
| 43 |
+
M END
|
| 44 |
+
$$$$
|
1jd0/1jd0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jd0/1jd0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o8b/1o8b_ligand.mol2
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:04 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o8b_ligand
|
| 7 |
+
23 23 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1' 21.7590 19.8370 19.9980 C.3 1 NON 0.1854
|
| 14 |
+
2 O1' 23.1140 20.3290 19.8870 O.3 1 NON -0.3404
|
| 15 |
+
3 C2' 21.2080 19.9720 18.7340 C.3 1 NON 0.1339
|
| 16 |
+
4 O2' 19.9260 19.7700 18.5840 O.3 1 NON -0.3841
|
| 17 |
+
5 C3' 21.7520 21.1200 18.2010 C.3 1 NON 0.1144
|
| 18 |
+
6 O3' 21.8190 21.2260 16.8910 O.3 1 NON -0.3864
|
| 19 |
+
7 C4' 22.9380 21.3460 18.8660 C.3 1 NON 0.1177
|
| 20 |
+
8 C5' 23.2640 22.7320 19.4010 C.3 1 NON 0.1071
|
| 21 |
+
9 O5' 24.6380 22.7810 19.8570 O.3 1 NON -0.2734
|
| 22 |
+
10 P' 25.3410 24.0820 20.4970 P.3 1 NON 0.2008
|
| 23 |
+
11 O1P' 25.0900 25.2330 19.5990 O.co2 1 NON -0.5537
|
| 24 |
+
12 O2P' 24.7530 24.3060 21.8770 O.co2 1 NON -0.5537
|
| 25 |
+
13 O3P' 26.7530 23.6160 20.5740 O.co2 1 NON -0.5537
|
| 26 |
+
14 O1 21.0990 20.4540 20.9190 O.3 1 NON -0.3649
|
| 27 |
+
15 H1 21.7821 18.7697 20.2630 H 1 NON 0.0935
|
| 28 |
+
16 H2 21.6482 19.1523 18.1472 H 1 NON 0.0671
|
| 29 |
+
17 H3 19.7136 18.8821 18.8466 H 1 NON 0.2101
|
| 30 |
+
18 H4 21.0739 21.9332 18.4991 H 1 NON 0.0648
|
| 31 |
+
19 H5 22.2120 22.0599 16.6616 H 1 NON 0.2100
|
| 32 |
+
20 H6 23.7161 21.1614 18.1107 H 1 NON 0.0650
|
| 33 |
+
21 H7 22.5936 22.9641 20.2416 H 1 NON 0.0639
|
| 34 |
+
22 H8 23.1198 23.4735 18.6014 H 1 NON 0.0639
|
| 35 |
+
23 H9 21.5318 20.3285 21.7553 H 1 NON 0.2126
|
| 36 |
+
@<TRIPOS>BOND
|
| 37 |
+
1 1 2 1
|
| 38 |
+
2 1 3 1
|
| 39 |
+
3 1 14 1
|
| 40 |
+
4 2 7 1
|
| 41 |
+
5 3 4 1
|
| 42 |
+
6 3 5 1
|
| 43 |
+
7 5 6 1
|
| 44 |
+
8 5 7 1
|
| 45 |
+
9 7 8 1
|
| 46 |
+
10 8 9 1
|
| 47 |
+
11 9 10 1
|
| 48 |
+
12 10 11 ar
|
| 49 |
+
13 10 12 ar
|
| 50 |
+
14 10 13 ar
|
| 51 |
+
15 1 15 1
|
| 52 |
+
16 3 16 1
|
| 53 |
+
17 4 17 1
|
| 54 |
+
18 5 18 1
|
| 55 |
+
19 6 19 1
|
| 56 |
+
20 7 20 1
|
| 57 |
+
21 8 21 1
|
| 58 |
+
22 8 22 1
|
| 59 |
+
23 14 23 1
|
| 60 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 61 |
+
1 NON 1
|
| 62 |
+
|
1o8b/1o8b_ligand.sdf
ADDED
|
@@ -0,0 +1,56 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o8b_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
25 25 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
21.7590 19.8370 19.9980 C 0 0 0 0 0
|
| 6 |
+
23.1140 20.3290 19.8870 O 0 0 0 0 0
|
| 7 |
+
21.2080 19.9720 18.7340 C 0 0 0 0 0
|
| 8 |
+
19.9260 19.7700 18.5840 O 0 0 0 0 0
|
| 9 |
+
21.7520 21.1200 18.2010 C 0 0 0 0 0
|
| 10 |
+
21.8190 21.2260 16.8910 O 0 0 0 0 0
|
| 11 |
+
22.9380 21.3460 18.8660 C 0 0 0 0 0
|
| 12 |
+
23.2640 22.7320 19.4010 C 0 0 0 0 0
|
| 13 |
+
24.6380 22.7810 19.8570 O 0 0 0 0 0
|
| 14 |
+
25.3410 24.0820 20.4970 P 0 0 0 0 0
|
| 15 |
+
25.0900 25.2330 19.5990 O 0 0 0 0 0
|
| 16 |
+
24.7530 24.3060 21.8770 O 0 0 0 0 0
|
| 17 |
+
26.7530 23.6160 20.5740 O 0 0 0 0 0
|
| 18 |
+
21.0990 20.4540 20.9190 O 0 0 0 0 0
|
| 19 |
+
21.7272 18.7936 20.3115 H 0 0 0 0 0
|
| 20 |
+
21.4874 19.1115 18.1261 H 0 0 0 0 0
|
| 21 |
+
19.6831 18.9398 19.0004 H 0 0 0 0 0
|
| 22 |
+
21.0424 21.9290 18.3743 H 0 0 0 0 0
|
| 23 |
+
20.9538 21.0537 16.5125 H 0 0 0 0 0
|
| 24 |
+
23.6732 21.2805 18.0640 H 0 0 0 0 0
|
| 25 |
+
22.6020 22.9567 20.2373 H 0 0 0 0 0
|
| 26 |
+
23.1257 23.4636 18.6050 H 0 0 0 0 0
|
| 27 |
+
24.9349 23.5419 22.4290 H 0 0 0 0 0
|
| 28 |
+
26.8107 22.8717 21.1776 H 0 0 0 0 0
|
| 29 |
+
21.5319 20.3205 21.7654 H 0 0 0 0 0
|
| 30 |
+
1 2 1 0 0 0
|
| 31 |
+
1 3 1 0 0 0
|
| 32 |
+
1 14 1 0 0 0
|
| 33 |
+
2 7 1 0 0 0
|
| 34 |
+
3 4 1 0 0 0
|
| 35 |
+
3 5 1 0 0 0
|
| 36 |
+
5 6 1 0 0 0
|
| 37 |
+
5 7 1 0 0 0
|
| 38 |
+
7 8 1 0 0 0
|
| 39 |
+
8 9 1 0 0 0
|
| 40 |
+
9 10 1 0 0 0
|
| 41 |
+
10 11 2 0 0 0
|
| 42 |
+
10 12 1 0 0 0
|
| 43 |
+
10 13 1 0 0 0
|
| 44 |
+
1 15 1 0 0 0
|
| 45 |
+
3 16 1 0 0 0
|
| 46 |
+
4 17 1 0 0 0
|
| 47 |
+
5 18 1 0 0 0
|
| 48 |
+
6 19 1 0 0 0
|
| 49 |
+
7 20 1 0 0 0
|
| 50 |
+
8 21 1 0 0 0
|
| 51 |
+
8 22 1 0 0 0
|
| 52 |
+
12 23 1 0 0 0
|
| 53 |
+
13 24 1 0 0 0
|
| 54 |
+
14 25 1 0 0 0
|
| 55 |
+
M END
|
| 56 |
+
$$$$
|
1o8b/1o8b_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o8b/1o8b_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qvt/1qvt_ligand.mol2
ADDED
|
@@ -0,0 +1,72 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qvt_ligand
|
| 7 |
+
27 29 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -61.7170 -45.6280 3.2670 C.ar 1 PRL -0.0483
|
| 14 |
+
2 C2 -61.8070 -45.7260 1.8910 C.ar 1 PRL -0.0317
|
| 15 |
+
3 C3 -62.9320 -46.2690 1.3150 C.ar 1 PRL 0.0415
|
| 16 |
+
4 C4 -63.9730 -46.7140 2.0930 C.ar 1 PRL -0.0313
|
| 17 |
+
5 C5 -65.9230 -47.4550 6.3200 C.ar 1 PRL -0.0313
|
| 18 |
+
6 C6 -65.8820 -47.3820 7.6910 C.ar 1 PRL 0.0415
|
| 19 |
+
7 C7 -64.7670 -46.8370 8.3240 C.ar 1 PRL -0.0317
|
| 20 |
+
8 C8 -63.6960 -46.3670 7.5790 C.ar 1 PRL -0.0483
|
| 21 |
+
9 C9 -62.6830 -45.9840 5.4360 C.ar 1 PRL -0.0279
|
| 22 |
+
10 N10 -64.9270 -47.0720 4.2210 N.ar 1 PRL -0.3286
|
| 23 |
+
11 C11 -63.8810 -46.6190 3.4600 C.ar 1 PRL 0.0162
|
| 24 |
+
12 C12 -63.7330 -46.4410 6.2160 C.ar 1 PRL 0.0016
|
| 25 |
+
13 C13 -62.7490 -46.0670 4.0640 C.ar 1 PRL 0.0016
|
| 26 |
+
14 C14 -64.8680 -46.9910 5.5900 C.ar 1 PRL 0.0162
|
| 27 |
+
15 N15 -63.0560 -46.3820 -0.0180 N.pl3 1 PRL -0.3324
|
| 28 |
+
16 N16 -66.9400 -47.8480 8.3890 N.pl3 1 PRL -0.3324
|
| 29 |
+
17 H1 -60.8288 -45.2031 3.7204 H 1 PRL 0.0666
|
| 30 |
+
18 H2 -60.9927 -45.3756 1.2672 H 1 PRL 0.0587
|
| 31 |
+
19 H3 -64.8588 -47.1362 1.6323 H 1 PRL 0.0438
|
| 32 |
+
20 H4 -66.7875 -47.8783 5.8216 H 1 PRL 0.0438
|
| 33 |
+
21 H5 -64.7365 -46.7800 9.4061 H 1 PRL 0.0587
|
| 34 |
+
22 H6 -62.8320 -45.9421 8.0771 H 1 PRL 0.0666
|
| 35 |
+
23 H7 -61.8051 -45.5589 5.9089 H 1 PRL 0.0848
|
| 36 |
+
24 H8 -62.2969 -46.0596 -0.6350 H 1 PRL 0.1756
|
| 37 |
+
25 H9 -63.9102 -46.7910 -0.4229 H 1 PRL 0.1756
|
| 38 |
+
26 H10 -67.7501 -48.2454 7.8922 H 1 PRL 0.1756
|
| 39 |
+
27 H11 -66.9369 -47.8060 9.4181 H 1 PRL 0.1756
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 ar
|
| 42 |
+
2 13 1 ar
|
| 43 |
+
3 2 3 ar
|
| 44 |
+
4 3 4 ar
|
| 45 |
+
5 3 15 1
|
| 46 |
+
6 4 11 ar
|
| 47 |
+
7 6 5 ar
|
| 48 |
+
8 5 14 ar
|
| 49 |
+
9 7 6 ar
|
| 50 |
+
10 6 16 1
|
| 51 |
+
11 8 7 ar
|
| 52 |
+
12 12 8 ar
|
| 53 |
+
13 9 12 ar
|
| 54 |
+
14 9 13 ar
|
| 55 |
+
15 11 10 ar
|
| 56 |
+
16 10 14 ar
|
| 57 |
+
17 11 13 ar
|
| 58 |
+
18 12 14 ar
|
| 59 |
+
19 1 17 1
|
| 60 |
+
20 2 18 1
|
| 61 |
+
21 4 19 1
|
| 62 |
+
22 5 20 1
|
| 63 |
+
23 7 21 1
|
| 64 |
+
24 8 22 1
|
| 65 |
+
25 9 23 1
|
| 66 |
+
26 15 24 1
|
| 67 |
+
27 15 25 1
|
| 68 |
+
28 16 26 1
|
| 69 |
+
29 16 27 1
|
| 70 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 71 |
+
1 PRL 1
|
| 72 |
+
|
1qvt/1qvt_ligand.sdf
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1qvt_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-61.7170 -45.6280 3.2670 C 0 0 0 0 0
|
| 6 |
+
-61.8070 -45.7260 1.8910 C 0 0 0 0 0
|
| 7 |
+
-62.9320 -46.2690 1.3150 C 0 0 0 0 0
|
| 8 |
+
-63.9730 -46.7140 2.0930 C 0 0 0 0 0
|
| 9 |
+
-65.9230 -47.4550 6.3200 C 0 0 0 0 0
|
| 10 |
+
-65.8820 -47.3820 7.6910 C 0 0 0 0 0
|
| 11 |
+
-64.7670 -46.8370 8.3240 C 0 0 0 0 0
|
| 12 |
+
-63.6960 -46.3670 7.5790 C 0 0 0 0 0
|
| 13 |
+
-62.6830 -45.9840 5.4360 C 0 0 0 0 0
|
| 14 |
+
-64.9270 -47.0720 4.2210 N 0 0 0 0 0
|
| 15 |
+
-63.8810 -46.6190 3.4600 C 0 0 0 0 0
|
| 16 |
+
-63.7330 -46.4410 6.2160 C 0 0 0 0 0
|
| 17 |
+
-62.7490 -46.0670 4.0640 C 0 0 0 0 0
|
| 18 |
+
-64.8680 -46.9910 5.5900 C 0 0 0 0 0
|
| 19 |
+
-63.0560 -46.3820 -0.0180 N 0 0 0 0 0
|
| 20 |
+
-66.9400 -47.8480 8.3890 N 0 0 0 0 0
|
| 21 |
+
-60.8238 -45.2007 3.7229 H 0 0 0 0 0
|
| 22 |
+
-60.9882 -45.3737 1.2637 H 0 0 0 0 0
|
| 23 |
+
-64.8637 -47.1385 1.6298 H 0 0 0 0 0
|
| 24 |
+
-66.7923 -47.8807 5.8188 H 0 0 0 0 0
|
| 25 |
+
-64.7363 -46.7797 9.4121 H 0 0 0 0 0
|
| 26 |
+
-62.8273 -45.9398 8.0799 H 0 0 0 0 0
|
| 27 |
+
-61.8002 -45.5566 5.9115 H 0 0 0 0 0
|
| 28 |
+
-62.3050 -46.0612 -0.6291 H 0 0 0 0 0
|
| 29 |
+
-63.9012 -46.7886 -0.4189 H 0 0 0 0 0
|
| 30 |
+
-67.7422 -48.2415 7.8971 H 0 0 0 0 0
|
| 31 |
+
-66.9369 -47.8065 9.4082 H 0 0 0 0 0
|
| 32 |
+
1 2 4 0 0 0
|
| 33 |
+
13 1 4 0 0 0
|
| 34 |
+
2 3 4 0 0 0
|
| 35 |
+
3 4 4 0 0 0
|
| 36 |
+
3 15 1 0 0 0
|
| 37 |
+
4 11 4 0 0 0
|
| 38 |
+
6 5 4 0 0 0
|
| 39 |
+
5 14 4 0 0 0
|
| 40 |
+
7 6 4 0 0 0
|
| 41 |
+
6 16 1 0 0 0
|
| 42 |
+
8 7 4 0 0 0
|
| 43 |
+
12 8 4 0 0 0
|
| 44 |
+
9 12 4 0 0 0
|
| 45 |
+
9 13 4 0 0 0
|
| 46 |
+
11 10 4 0 0 0
|
| 47 |
+
10 14 4 0 0 0
|
| 48 |
+
11 13 4 0 0 0
|
| 49 |
+
12 14 4 0 0 0
|
| 50 |
+
1 17 1 0 0 0
|
| 51 |
+
2 18 1 0 0 0
|
| 52 |
+
4 19 1 0 0 0
|
| 53 |
+
5 20 1 0 0 0
|
| 54 |
+
7 21 1 0 0 0
|
| 55 |
+
8 22 1 0 0 0
|
| 56 |
+
9 23 1 0 0 0
|
| 57 |
+
15 24 1 0 0 0
|
| 58 |
+
15 25 1 0 0 0
|
| 59 |
+
16 26 1 0 0 0
|
| 60 |
+
16 27 1 0 0 0
|
| 61 |
+
M END
|
| 62 |
+
$$$$
|
1qvt/1qvt_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qvt/1qvt_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rti/1rti_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rti/1rti_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1urc/1urc_ligand.mol2
ADDED
|
@@ -0,0 +1,209 @@
|
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|
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|
|
|
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|
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|
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|
|
|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1urc_ligand
|
| 7 |
+
96 97 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 35.3960 18.7820 -2.0240 C.2 1 ACE 0.1751
|
| 14 |
+
2 O 34.2160 18.5140 -2.2200 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 36.4040 17.6870 -1.7060 C.3 1 ACE 0.0258
|
| 16 |
+
4 N 35.8140 20.0360 -1.9690 N.am 1 ARG -0.2658
|
| 17 |
+
5 CA 37.2040 20.4270 -1.8800 C.3 1 ARG 0.1310
|
| 18 |
+
6 C 37.4680 21.4440 -0.7980 C.2 1 ARG 0.2039
|
| 19 |
+
7 O 36.9090 22.5280 -0.6940 O.2 1 ARG -0.3944
|
| 20 |
+
8 CB 37.4910 21.0380 -3.2630 C.3 1 ARG -0.0092
|
| 21 |
+
9 CG 38.9500 21.3700 -3.4170 C.3 1 ARG -0.0156
|
| 22 |
+
10 CD 39.3240 21.4400 -4.9050 C.3 1 ARG 0.0627
|
| 23 |
+
11 NE 40.5590 22.2240 -4.8790 N.pl3 1 ARG -0.2723
|
| 24 |
+
12 CZ 40.7030 23.2440 -5.7010 C.cat 1 ARG 0.2882
|
| 25 |
+
13 NH1 41.8030 23.9950 -5.6050 N.pl3 1 ARG -0.2849
|
| 26 |
+
14 NH2 39.7450 23.4320 -6.6120 N.pl3 1 ARG -0.2849
|
| 27 |
+
15 N 38.3650 21.0430 0.0520 N.am 1 LYS -0.2637
|
| 28 |
+
16 CA 38.7490 21.9250 1.1170 C.3 1 LYS 0.1310
|
| 29 |
+
17 C 40.0810 22.5030 0.6640 C.2 1 LYS 0.2039
|
| 30 |
+
18 O 40.9740 21.7450 0.3110 O.2 1 LYS -0.3944
|
| 31 |
+
19 CB 39.0910 21.0460 2.2950 C.3 1 LYS -0.0123
|
| 32 |
+
20 CG 40.0280 21.8980 3.1590 C.3 1 LYS -0.0470
|
| 33 |
+
21 CD 39.8950 21.5260 4.6350 C.3 1 LYS -0.0325
|
| 34 |
+
22 CE 41.2390 20.9560 5.1420 C.3 1 LYS 0.0309
|
| 35 |
+
23 NZ 42.2900 21.9800 5.0020 N.am 1 LYS -0.2853
|
| 36 |
+
24 N 40.1840 23.8200 0.6760 N.am 1 LEU -0.2637
|
| 37 |
+
25 CA 41.4040 24.5390 0.2970 C.3 1 LEU 0.1312
|
| 38 |
+
26 C 42.1710 24.9470 1.5760 C.2 1 LEU 0.2040
|
| 39 |
+
27 O 41.5770 25.1670 2.6300 O.2 1 LEU -0.3944
|
| 40 |
+
28 CB 40.8960 25.8450 -0.3390 C.3 1 LEU -0.0101
|
| 41 |
+
29 CG 39.9450 25.6300 -1.5470 C.3 1 LEU -0.0425
|
| 42 |
+
30 CD1 40.5990 25.1090 -2.8200 C.3 1 LEU -0.0625
|
| 43 |
+
31 CD2 39.4580 27.0200 -1.9170 C.3 1 LEU -0.0625
|
| 44 |
+
32 N 43.4890 25.0680 1.4840 N.am 1 PHE -0.2619
|
| 45 |
+
33 CA 44.3190 25.5470 2.6140 C.3 1 PHE 0.1404
|
| 46 |
+
34 C 44.5660 24.6400 3.8240 C.2 1 PHE 0.2058
|
| 47 |
+
35 O 45.6970 24.2050 4.0330 O.2 1 PHE -0.3942
|
| 48 |
+
36 CB 44.0670 27.0060 3.0120 C.3 1 PHE 0.0214
|
| 49 |
+
37 CG 43.7400 27.8260 1.7660 C.ar 1 PHE -0.0386
|
| 50 |
+
38 CD1 42.4470 28.3040 1.5410 C.ar 1 PHE -0.0601
|
| 51 |
+
39 CD2 44.3890 28.6930 -0.3830 C.ar 1 PHE -0.0686
|
| 52 |
+
40 CE1 42.1290 28.9890 0.3620 C.ar 1 PHE -0.0686
|
| 53 |
+
41 CE2 44.7230 28.0190 0.7970 C.ar 1 PHE -0.0601
|
| 54 |
+
42 CZ 43.1150 29.2220 -0.5940 C.ar 1 PHE -0.0687
|
| 55 |
+
43 N 43.5770 24.3810 4.6660 N.am 1 GLY -0.2663
|
| 56 |
+
44 CA 43.9330 23.5470 5.8210 C.3 1 GLY 0.1200
|
| 57 |
+
45 C 42.8750 22.4960 6.0800 C.2 1 GLY 0.1985
|
| 58 |
+
46 O 42.6180 22.1620 7.2370 O.2 1 GLY -0.3949
|
| 59 |
+
47 H1 37.3992 18.1342 -1.5659 H 1 ACE 0.0467
|
| 60 |
+
48 H2 36.4390 16.9680 -2.5377 H 1 ACE 0.0467
|
| 61 |
+
49 H3 36.1025 17.1674 -0.7845 H 1 ACE 0.0467
|
| 62 |
+
50 H4 35.1248 20.7602 -1.9903 H 1 ARG 0.1882
|
| 63 |
+
51 H5 37.8367 19.5449 -1.7023 H 1 ARG 0.0800
|
| 64 |
+
52 H6 36.8992 21.9580 -3.3790 H 1 ARG 0.0313
|
| 65 |
+
53 H7 37.2029 20.3161 -4.0414 H 1 ARG 0.0313
|
| 66 |
+
54 H8 39.5534 20.5917 -2.9270 H 1 ARG 0.0301
|
| 67 |
+
55 H9 39.1530 22.3427 -2.9452 H 1 ARG 0.0301
|
| 68 |
+
56 H10 38.5421 21.9476 -5.4889 H 1 ARG 0.0689
|
| 69 |
+
57 H11 39.4980 20.4362 -5.3198 H 1 ARG 0.0689
|
| 70 |
+
58 H12 41.3128 21.9798 -4.2210 H 1 ARG 0.2642
|
| 71 |
+
59 H13 41.9358 24.7970 -6.2375 H 1 ARG 0.2615
|
| 72 |
+
60 H14 42.5186 23.7723 -4.8985 H 1 ARG 0.2615
|
| 73 |
+
61 H15 38.9215 22.8135 -6.6286 H 1 ARG 0.2615
|
| 74 |
+
62 H16 39.8295 24.1955 -7.2982 H 1 ARG 0.2615
|
| 75 |
+
63 H17 38.7799 20.1372 -0.0342 H 1 LYS 0.1883
|
| 76 |
+
64 H18 37.9907 22.6875 1.3483 H 1 LYS 0.0800
|
| 77 |
+
65 H19 39.5988 20.1294 1.9603 H 1 LYS 0.0312
|
| 78 |
+
66 H20 38.1832 20.7784 2.8556 H 1 LYS 0.0312
|
| 79 |
+
67 H21 39.7709 22.9598 3.0304 H 1 LYS 0.0268
|
| 80 |
+
68 H22 41.0665 21.7306 2.8374 H 1 LYS 0.0268
|
| 81 |
+
69 H23 39.1067 20.7680 4.7532 H 1 LYS 0.0285
|
| 82 |
+
70 H24 39.6329 22.4216 5.2174 H 1 LYS 0.0285
|
| 83 |
+
71 H25 41.5089 20.0699 4.5487 H 1 LYS 0.0520
|
| 84 |
+
72 H26 41.1415 20.6728 6.2004 H 1 LYS 0.0520
|
| 85 |
+
73 H27 42.5650 22.2887 4.0915 H 1 LYS 0.1851
|
| 86 |
+
74 H28 39.3876 24.3547 0.9586 H 1 LEU 0.1883
|
| 87 |
+
75 H29 42.0353 23.9519 -0.3862 H 1 LEU 0.0800
|
| 88 |
+
76 H30 41.7660 26.4240 -0.6823 H 1 LEU 0.0315
|
| 89 |
+
77 H31 40.3552 26.4167 0.4296 H 1 LEU 0.0315
|
| 90 |
+
78 H32 39.1178 24.9668 -1.2541 H 1 LEU 0.0298
|
| 91 |
+
79 H33 39.8360 24.9953 -3.6041 H 1 LEU 0.0232
|
| 92 |
+
80 H34 41.0666 24.1338 -2.6194 H 1 LEU 0.0232
|
| 93 |
+
81 H35 41.3667 25.8216 -3.1560 H 1 LEU 0.0232
|
| 94 |
+
82 H36 38.9657 27.4796 -1.0473 H 1 LEU 0.0232
|
| 95 |
+
83 H37 38.7414 26.9482 -2.7484 H 1 LEU 0.0232
|
| 96 |
+
84 H38 40.3141 27.6391 -2.2232 H 1 LEU 0.0232
|
| 97 |
+
85 H39 43.9373 24.8278 0.6230 H 1 PHE 0.1885
|
| 98 |
+
86 H40 45.3169 25.5857 2.1529 H 1 PHE 0.0823
|
| 99 |
+
87 H41 44.9672 27.4151 3.4939 H 1 PHE 0.0474
|
| 100 |
+
88 H42 43.2215 27.0535 3.7141 H 1 PHE 0.0474
|
| 101 |
+
89 H43 41.6794 28.1425 2.2892 H 1 PHE 0.0557
|
| 102 |
+
90 H44 45.1412 28.8074 -1.1551 H 1 PHE 0.0599
|
| 103 |
+
91 H45 41.1166 29.3377 0.1933 H 1 PHE 0.0599
|
| 104 |
+
92 H46 45.7309 27.6526 0.9550 H 1 PHE 0.0557
|
| 105 |
+
93 H47 42.8972 29.8022 -1.4834 H 1 PHE 0.0559
|
| 106 |
+
94 H48 42.6505 24.7298 4.5247 H 1 GLY 0.1881
|
| 107 |
+
95 H49 44.0291 24.1870 6.7105 H 1 GLY 0.0763
|
| 108 |
+
96 H50 44.8933 23.0488 5.6222 H 1 GLY 0.0763
|
| 109 |
+
@<TRIPOS>BOND
|
| 110 |
+
1 1 2 2
|
| 111 |
+
2 1 3 1
|
| 112 |
+
3 1 4 am
|
| 113 |
+
4 4 5 1
|
| 114 |
+
5 5 6 1
|
| 115 |
+
6 5 8 1
|
| 116 |
+
7 6 7 2
|
| 117 |
+
8 6 15 am
|
| 118 |
+
9 8 9 1
|
| 119 |
+
10 9 10 1
|
| 120 |
+
11 10 11 1
|
| 121 |
+
12 11 12 ar
|
| 122 |
+
13 12 13 ar
|
| 123 |
+
14 12 14 ar
|
| 124 |
+
15 15 16 1
|
| 125 |
+
16 16 17 1
|
| 126 |
+
17 16 19 1
|
| 127 |
+
18 17 18 2
|
| 128 |
+
19 17 24 am
|
| 129 |
+
20 19 20 1
|
| 130 |
+
21 20 21 1
|
| 131 |
+
22 21 22 1
|
| 132 |
+
23 22 23 1
|
| 133 |
+
24 23 45 am
|
| 134 |
+
25 24 25 1
|
| 135 |
+
26 25 26 1
|
| 136 |
+
27 25 28 1
|
| 137 |
+
28 26 27 2
|
| 138 |
+
29 26 32 am
|
| 139 |
+
30 28 29 1
|
| 140 |
+
31 29 30 1
|
| 141 |
+
32 29 31 1
|
| 142 |
+
33 32 33 1
|
| 143 |
+
34 33 34 1
|
| 144 |
+
35 33 36 1
|
| 145 |
+
36 34 35 2
|
| 146 |
+
37 34 43 am
|
| 147 |
+
38 36 37 1
|
| 148 |
+
39 37 38 ar
|
| 149 |
+
40 37 41 ar
|
| 150 |
+
41 38 40 ar
|
| 151 |
+
42 41 39 ar
|
| 152 |
+
43 39 42 ar
|
| 153 |
+
44 40 42 ar
|
| 154 |
+
45 43 44 1
|
| 155 |
+
46 44 45 1
|
| 156 |
+
47 45 46 2
|
| 157 |
+
48 3 47 1
|
| 158 |
+
49 3 48 1
|
| 159 |
+
50 3 49 1
|
| 160 |
+
51 4 50 1
|
| 161 |
+
52 5 51 1
|
| 162 |
+
53 8 52 1
|
| 163 |
+
54 8 53 1
|
| 164 |
+
55 9 54 1
|
| 165 |
+
56 9 55 1
|
| 166 |
+
57 10 56 1
|
| 167 |
+
58 10 57 1
|
| 168 |
+
59 11 58 1
|
| 169 |
+
60 13 59 1
|
| 170 |
+
61 13 60 1
|
| 171 |
+
62 14 61 1
|
| 172 |
+
63 14 62 1
|
| 173 |
+
64 15 63 1
|
| 174 |
+
65 16 64 1
|
| 175 |
+
66 19 65 1
|
| 176 |
+
67 19 66 1
|
| 177 |
+
68 20 67 1
|
| 178 |
+
69 20 68 1
|
| 179 |
+
70 21 69 1
|
| 180 |
+
71 21 70 1
|
| 181 |
+
72 22 71 1
|
| 182 |
+
73 22 72 1
|
| 183 |
+
74 23 73 1
|
| 184 |
+
75 24 74 1
|
| 185 |
+
76 25 75 1
|
| 186 |
+
77 28 76 1
|
| 187 |
+
78 28 77 1
|
| 188 |
+
79 29 78 1
|
| 189 |
+
80 30 79 1
|
| 190 |
+
81 30 80 1
|
| 191 |
+
82 30 81 1
|
| 192 |
+
83 31 82 1
|
| 193 |
+
84 31 83 1
|
| 194 |
+
85 31 84 1
|
| 195 |
+
86 32 85 1
|
| 196 |
+
87 33 86 1
|
| 197 |
+
88 36 87 1
|
| 198 |
+
89 36 88 1
|
| 199 |
+
90 38 89 1
|
| 200 |
+
91 39 90 1
|
| 201 |
+
92 40 91 1
|
| 202 |
+
93 41 92 1
|
| 203 |
+
94 42 93 1
|
| 204 |
+
95 43 94 1
|
| 205 |
+
96 44 95 1
|
| 206 |
+
97 44 96 1
|
| 207 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 208 |
+
1 ACE 1
|
| 209 |
+
|
1urc/1urc_ligand.sdf
ADDED
|
@@ -0,0 +1,197 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1urc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
95 96 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.3960 18.7820 -2.0240 C 0 0 0 0 0
|
| 6 |
+
34.2160 18.5140 -2.2200 O 0 0 0 0 0
|
| 7 |
+
36.4040 17.6870 -1.7060 C 0 0 0 0 0
|
| 8 |
+
35.8140 20.0360 -1.9690 N 0 0 0 0 0
|
| 9 |
+
37.2040 20.4270 -1.8800 C 0 0 0 0 0
|
| 10 |
+
37.4680 21.4440 -0.7980 C 0 0 0 0 0
|
| 11 |
+
36.9090 22.5280 -0.6940 O 0 0 0 0 0
|
| 12 |
+
37.4910 21.0380 -3.2630 C 0 0 0 0 0
|
| 13 |
+
38.9500 21.3700 -3.4170 C 0 0 0 0 0
|
| 14 |
+
39.3240 21.4400 -4.9050 C 0 0 0 0 0
|
| 15 |
+
40.5590 22.2240 -4.8790 N 0 0 0 0 0
|
| 16 |
+
40.7030 23.2440 -5.7010 C 0 0 0 0 0
|
| 17 |
+
41.8030 23.9950 -5.6050 N 0 0 0 0 0
|
| 18 |
+
39.7450 23.4320 -6.6120 N 0 0 0 0 0
|
| 19 |
+
38.3650 21.0430 0.0520 N 0 0 0 0 0
|
| 20 |
+
38.7490 21.9250 1.1170 C 0 0 0 0 0
|
| 21 |
+
40.0810 22.5030 0.6640 C 0 0 0 0 0
|
| 22 |
+
40.9740 21.7450 0.3110 O 0 0 0 0 0
|
| 23 |
+
39.0910 21.0460 2.2950 C 0 0 0 0 0
|
| 24 |
+
40.0280 21.8980 3.1590 C 0 0 0 0 0
|
| 25 |
+
39.8950 21.5260 4.6350 C 0 0 0 0 0
|
| 26 |
+
41.2390 20.9560 5.1420 C 0 0 0 0 0
|
| 27 |
+
42.2900 21.9800 5.0020 N 0 0 0 0 0
|
| 28 |
+
40.1840 23.8200 0.6760 N 0 0 0 0 0
|
| 29 |
+
41.4040 24.5390 0.2970 C 0 0 0 0 0
|
| 30 |
+
42.1710 24.9470 1.5760 C 0 0 0 0 0
|
| 31 |
+
41.5770 25.1670 2.6300 O 0 0 0 0 0
|
| 32 |
+
40.8960 25.8450 -0.3390 C 0 0 0 0 0
|
| 33 |
+
39.9450 25.6300 -1.5470 C 0 0 0 0 0
|
| 34 |
+
40.5990 25.1090 -2.8200 C 0 0 0 0 0
|
| 35 |
+
39.4580 27.0200 -1.9170 C 0 0 0 0 0
|
| 36 |
+
43.4890 25.0680 1.4840 N 0 0 0 0 0
|
| 37 |
+
44.3190 25.5470 2.6140 C 0 0 0 0 0
|
| 38 |
+
44.5660 24.6400 3.8240 C 0 0 0 0 0
|
| 39 |
+
45.6970 24.2050 4.0330 O 0 0 0 0 0
|
| 40 |
+
44.0670 27.0060 3.0120 C 0 0 0 0 0
|
| 41 |
+
43.7400 27.8260 1.7660 C 0 0 0 0 0
|
| 42 |
+
42.4470 28.3040 1.5410 C 0 0 0 0 0
|
| 43 |
+
44.3890 28.6930 -0.3830 C 0 0 0 0 0
|
| 44 |
+
42.1290 28.9890 0.3620 C 0 0 0 0 0
|
| 45 |
+
44.7230 28.0190 0.7970 C 0 0 0 0 0
|
| 46 |
+
43.1150 29.2220 -0.5940 C 0 0 0 0 0
|
| 47 |
+
43.5770 24.3810 4.6660 N 0 0 0 0 0
|
| 48 |
+
43.9330 23.5470 5.8210 C 0 0 0 0 0
|
| 49 |
+
42.8750 22.4960 6.0800 C 0 0 0 0 0
|
| 50 |
+
42.6180 22.1620 7.2370 O 0 0 0 0 0
|
| 51 |
+
36.1041 17.1729 -0.7928 H 0 0 0 0 0
|
| 52 |
+
36.4377 16.9752 -2.5308 H 0 0 0 0 0
|
| 53 |
+
37.3896 18.1314 -1.5674 H 0 0 0 0 0
|
| 54 |
+
35.1110 20.7747 -1.9907 H 0 0 0 0 0
|
| 55 |
+
37.8385 19.5788 -1.6229 H 0 0 0 0 0
|
| 56 |
+
36.9120 21.9558 -3.3655 H 0 0 0 0 0
|
| 57 |
+
37.2160 20.3124 -4.0285 H 0 0 0 0 0
|
| 58 |
+
39.5452 20.5940 -2.9357 H 0 0 0 0 0
|
| 59 |
+
39.1466 22.3369 -2.9539 H 0 0 0 0 0
|
| 60 |
+
38.5450 21.8870 -5.5226 H 0 0 0 0 0
|
| 61 |
+
39.4483 20.4586 -5.3628 H 0 0 0 0 0
|
| 62 |
+
41.3055 21.9821 -4.2273 H 0 0 0 0 0
|
| 63 |
+
41.9506 24.7686 -6.2532 H 0 0 0 0 0
|
| 64 |
+
42.4957 23.7951 -4.8834 H 0 0 0 0 0
|
| 65 |
+
38.9458 22.7993 -6.6497 H 0 0 0 0 0
|
| 66 |
+
38.7882 20.1191 -0.0359 H 0 0 0 0 0
|
| 67 |
+
37.9885 22.6693 1.3532 H 0 0 0 0 0
|
| 68 |
+
39.5618 20.1137 1.9830 H 0 0 0 0 0
|
| 69 |
+
38.2010 20.7376 2.8436 H 0 0 0 0 0
|
| 70 |
+
39.7612 22.9477 3.0361 H 0 0 0 0 0
|
| 71 |
+
41.0559 21.7195 2.8432 H 0 0 0 0 0
|
| 72 |
+
39.1131 20.7758 4.7529 H 0 0 0 0 0
|
| 73 |
+
39.6341 22.4129 5.2124 H 0 0 0 0 0
|
| 74 |
+
41.5064 20.0777 4.5544 H 0 0 0 0 0
|
| 75 |
+
41.1424 20.6750 6.1907 H 0 0 0 0 0
|
| 76 |
+
42.5705 22.2949 4.0733 H 0 0 0 0 0
|
| 77 |
+
39.3717 24.3654 0.9642 H 0 0 0 0 0
|
| 78 |
+
42.0451 23.9404 -0.3501 H 0 0 0 0 0
|
| 79 |
+
41.7678 26.3867 -0.7059 H 0 0 0 0 0
|
| 80 |
+
40.3321 26.3793 0.4256 H 0 0 0 0 0
|
| 81 |
+
39.2013 24.8962 -1.2363 H 0 0 0 0 0
|
| 82 |
+
41.3594 25.8159 -3.1518 H 0 0 0 0 0
|
| 83 |
+
41.0620 24.1427 -2.6199 H 0 0 0 0 0
|
| 84 |
+
39.8420 24.9968 -3.5962 H 0 0 0 0 0
|
| 85 |
+
38.9360 27.4590 -1.0668 H 0 0 0 0 0
|
| 86 |
+
40.3114 27.6439 -2.1825 H 0 0 0 0 0
|
| 87 |
+
38.7783 26.9513 -2.7663 H 0 0 0 0 0
|
| 88 |
+
43.9463 24.8230 0.6058 H 0 0 0 0 0
|
| 89 |
+
45.2889 25.4843 2.1206 H 0 0 0 0 0
|
| 90 |
+
44.9594 27.4112 3.4890 H 0 0 0 0 0
|
| 91 |
+
43.2289 27.0528 3.7073 H 0 0 0 0 0
|
| 92 |
+
41.6752 28.1416 2.2933 H 0 0 0 0 0
|
| 93 |
+
45.1454 28.8081 -1.1594 H 0 0 0 0 0
|
| 94 |
+
41.1110 29.3396 0.1924 H 0 0 0 0 0
|
| 95 |
+
45.7365 27.6506 0.9559 H 0 0 0 0 0
|
| 96 |
+
42.8960 29.8054 -1.4883 H 0 0 0 0 0
|
| 97 |
+
42.6320 24.7368 4.5219 H 0 0 0 0 0
|
| 98 |
+
44.0137 24.1853 6.7009 H 0 0 0 0 0
|
| 99 |
+
44.8785 23.0465 5.6120 H 0 0 0 0 0
|
| 100 |
+
1 2 2 0 0 0
|
| 101 |
+
1 3 1 0 0 0
|
| 102 |
+
1 4 1 0 0 0
|
| 103 |
+
4 5 1 0 0 0
|
| 104 |
+
5 6 1 0 0 0
|
| 105 |
+
5 8 1 0 0 0
|
| 106 |
+
6 7 2 0 0 0
|
| 107 |
+
6 15 1 0 0 0
|
| 108 |
+
8 9 1 0 0 0
|
| 109 |
+
9 10 1 0 0 0
|
| 110 |
+
10 11 1 0 0 0
|
| 111 |
+
11 12 1 0 0 0
|
| 112 |
+
12 13 1 0 0 0
|
| 113 |
+
12 14 2 0 0 0
|
| 114 |
+
15 16 1 0 0 0
|
| 115 |
+
16 17 1 0 0 0
|
| 116 |
+
16 19 1 0 0 0
|
| 117 |
+
17 18 2 0 0 0
|
| 118 |
+
17 24 1 0 0 0
|
| 119 |
+
19 20 1 0 0 0
|
| 120 |
+
20 21 1 0 0 0
|
| 121 |
+
21 22 1 0 0 0
|
| 122 |
+
22 23 1 0 0 0
|
| 123 |
+
23 45 1 0 0 0
|
| 124 |
+
24 25 1 0 0 0
|
| 125 |
+
25 26 1 0 0 0
|
| 126 |
+
25 28 1 0 0 0
|
| 127 |
+
26 27 2 0 0 0
|
| 128 |
+
26 32 1 0 0 0
|
| 129 |
+
28 29 1 0 0 0
|
| 130 |
+
29 30 1 0 0 0
|
| 131 |
+
29 31 1 0 0 0
|
| 132 |
+
32 33 1 0 0 0
|
| 133 |
+
33 34 1 0 0 0
|
| 134 |
+
33 36 1 0 0 0
|
| 135 |
+
34 35 2 0 0 0
|
| 136 |
+
34 43 1 0 0 0
|
| 137 |
+
36 37 1 0 0 0
|
| 138 |
+
37 38 4 0 0 0
|
| 139 |
+
37 41 4 0 0 0
|
| 140 |
+
38 40 4 0 0 0
|
| 141 |
+
41 39 4 0 0 0
|
| 142 |
+
39 42 4 0 0 0
|
| 143 |
+
40 42 4 0 0 0
|
| 144 |
+
43 44 1 0 0 0
|
| 145 |
+
44 45 1 0 0 0
|
| 146 |
+
45 46 2 0 0 0
|
| 147 |
+
3 47 1 0 0 0
|
| 148 |
+
3 48 1 0 0 0
|
| 149 |
+
3 49 1 0 0 0
|
| 150 |
+
4 50 1 0 0 0
|
| 151 |
+
5 51 1 0 0 0
|
| 152 |
+
8 52 1 0 0 0
|
| 153 |
+
8 53 1 0 0 0
|
| 154 |
+
9 54 1 0 0 0
|
| 155 |
+
9 55 1 0 0 0
|
| 156 |
+
10 56 1 0 0 0
|
| 157 |
+
10 57 1 0 0 0
|
| 158 |
+
11 58 1 0 0 0
|
| 159 |
+
13 59 1 0 0 0
|
| 160 |
+
13 60 1 0 0 0
|
| 161 |
+
14 61 1 0 0 0
|
| 162 |
+
15 62 1 0 0 0
|
| 163 |
+
16 63 1 0 0 0
|
| 164 |
+
19 64 1 0 0 0
|
| 165 |
+
19 65 1 0 0 0
|
| 166 |
+
20 66 1 0 0 0
|
| 167 |
+
20 67 1 0 0 0
|
| 168 |
+
21 68 1 0 0 0
|
| 169 |
+
21 69 1 0 0 0
|
| 170 |
+
22 70 1 0 0 0
|
| 171 |
+
22 71 1 0 0 0
|
| 172 |
+
23 72 1 0 0 0
|
| 173 |
+
24 73 1 0 0 0
|
| 174 |
+
25 74 1 0 0 0
|
| 175 |
+
28 75 1 0 0 0
|
| 176 |
+
28 76 1 0 0 0
|
| 177 |
+
29 77 1 0 0 0
|
| 178 |
+
30 78 1 0 0 0
|
| 179 |
+
30 79 1 0 0 0
|
| 180 |
+
30 80 1 0 0 0
|
| 181 |
+
31 81 1 0 0 0
|
| 182 |
+
31 82 1 0 0 0
|
| 183 |
+
31 83 1 0 0 0
|
| 184 |
+
32 84 1 0 0 0
|
| 185 |
+
33 85 1 0 0 0
|
| 186 |
+
36 86 1 0 0 0
|
| 187 |
+
36 87 1 0 0 0
|
| 188 |
+
38 88 1 0 0 0
|
| 189 |
+
39 89 1 0 0 0
|
| 190 |
+
40 90 1 0 0 0
|
| 191 |
+
41 91 1 0 0 0
|
| 192 |
+
42 92 1 0 0 0
|
| 193 |
+
43 93 1 0 0 0
|
| 194 |
+
44 94 1 0 0 0
|
| 195 |
+
44 95 1 0 0 0
|
| 196 |
+
M END
|
| 197 |
+
$$$$
|
1urc/1urc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1urc/1urc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2aac/2aac_ligand.mol2
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Fri Nov 18 12:08:11 2016
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2aac_ligand
|
| 7 |
+
23 23 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 39.7740 2.5030 42.5190 C.3 1 FCB 0.1853
|
| 14 |
+
2 C2 39.6580 2.0070 41.0830 C.3 1 FCB 0.1339
|
| 15 |
+
3 C3 38.4640 2.6540 40.3860 C.3 1 FCB 0.1140
|
| 16 |
+
4 C4 37.1990 2.5190 41.2150 C.3 1 FCB 0.1095
|
| 17 |
+
5 C5 37.4570 3.0510 42.6210 C.3 1 FCB 0.0873
|
| 18 |
+
6 C6 36.2440 2.9120 43.5180 C.3 1 FCB -0.0361
|
| 19 |
+
7 O1 40.7570 1.7910 43.1640 O.3 1 FCB -0.3649
|
| 20 |
+
8 O2 40.8410 2.3290 40.3790 O.3 1 FCB -0.3841
|
| 21 |
+
9 O3 38.2750 2.0400 39.1200 O.3 1 FCB -0.3864
|
| 22 |
+
10 O4 36.8240 1.1460 41.2920 O.3 1 FCB -0.3866
|
| 23 |
+
11 O5 38.5500 2.3040 43.2170 O.3 1 FCB -0.3433
|
| 24 |
+
12 H1 40.0276 3.5733 42.5167 H 1 FCB 0.0935
|
| 25 |
+
13 H2 39.5231 0.9153 41.0891 H 1 FCB 0.0671
|
| 26 |
+
14 H3 38.6763 3.7233 40.2395 H 1 FCB 0.0648
|
| 27 |
+
15 H4 36.3885 3.0959 40.7457 H 1 FCB 0.0646
|
| 28 |
+
16 H5 37.7308 4.1142 42.5528 H 1 FCB 0.0621
|
| 29 |
+
17 H6 36.4794 3.3080 44.5169 H 1 FCB 0.0255
|
| 30 |
+
18 H7 35.9684 1.8503 43.6002 H 1 FCB 0.0255
|
| 31 |
+
19 H8 35.4036 3.4768 43.0883 H 1 FCB 0.0255
|
| 32 |
+
20 H9 40.8364 2.1015 44.0583 H 1 FCB 0.2126
|
| 33 |
+
21 H10 41.5828 1.9115 40.8008 H 1 FCB 0.2101
|
| 34 |
+
22 H11 39.0560 2.1583 38.5921 H 1 FCB 0.2100
|
| 35 |
+
23 H12 36.6661 0.8124 40.4166 H 1 FCB 0.2100
|
| 36 |
+
@<TRIPOS>BOND
|
| 37 |
+
1 11 1 1
|
| 38 |
+
2 1 7 1
|
| 39 |
+
3 1 2 1
|
| 40 |
+
4 2 8 1
|
| 41 |
+
5 2 3 1
|
| 42 |
+
6 3 9 1
|
| 43 |
+
7 3 4 1
|
| 44 |
+
8 4 10 1
|
| 45 |
+
9 4 5 1
|
| 46 |
+
10 5 11 1
|
| 47 |
+
11 5 6 1
|
| 48 |
+
12 1 12 1
|
| 49 |
+
13 2 13 1
|
| 50 |
+
14 3 14 1
|
| 51 |
+
15 4 15 1
|
| 52 |
+
16 5 16 1
|
| 53 |
+
17 6 17 1
|
| 54 |
+
18 6 18 1
|
| 55 |
+
19 6 19 1
|
| 56 |
+
20 7 20 1
|
| 57 |
+
21 8 21 1
|
| 58 |
+
22 9 22 1
|
| 59 |
+
23 10 23 1
|
| 60 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 61 |
+
1 FCB 1
|
| 62 |
+
|
2aac/2aac_ligand.sdf
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2aac_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
23 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
39.7740 2.5030 42.5190 C 0 0 0 0 0
|
| 6 |
+
39.6580 2.0070 41.0830 C 0 0 0 0 0
|
| 7 |
+
38.4640 2.6540 40.3860 C 0 0 0 0 0
|
| 8 |
+
37.1990 2.5190 41.2150 C 0 0 0 0 0
|
| 9 |
+
37.4570 3.0510 42.6210 C 0 0 0 0 0
|
| 10 |
+
36.2440 2.9120 43.5180 C 0 0 0 0 0
|
| 11 |
+
40.7570 1.7910 43.1640 O 0 0 0 0 0
|
| 12 |
+
40.8410 2.3290 40.3790 O 0 0 0 0 0
|
| 13 |
+
38.2750 2.0400 39.1200 O 0 0 0 0 0
|
| 14 |
+
36.8240 1.1460 41.2920 O 0 0 0 0 0
|
| 15 |
+
38.5500 2.3040 43.2170 O 0 0 0 0 0
|
| 16 |
+
40.0131 3.5663 42.5003 H 0 0 0 0 0
|
| 17 |
+
39.5135 0.9267 41.0964 H 0 0 0 0 0
|
| 18 |
+
38.6709 3.7169 40.2614 H 0 0 0 0 0
|
| 19 |
+
36.3963 3.0898 40.7481 H 0 0 0 0 0
|
| 20 |
+
37.6977 4.1103 42.5314 H 0 0 0 0 0
|
| 21 |
+
35.9759 1.8590 43.6038 H 0 0 0 0 0
|
| 22 |
+
36.4764 3.3107 44.5055 H 0 0 0 0 0
|
| 23 |
+
35.4101 3.4667 43.0878 H 0 0 0 0 0
|
| 24 |
+
41.5919 1.9134 42.7063 H 0 0 0 0 0
|
| 25 |
+
41.5929 1.9227 40.8163 H 0 0 0 0 0
|
| 26 |
+
39.0771 2.1280 38.6000 H 0 0 0 0 0
|
| 27 |
+
36.6613 0.8098 40.4076 H 0 0 0 0 0
|
| 28 |
+
11 1 1 0 0 0
|
| 29 |
+
1 7 1 0 0 0
|
| 30 |
+
1 2 1 0 0 0
|
| 31 |
+
2 8 1 0 0 0
|
| 32 |
+
2 3 1 0 0 0
|
| 33 |
+
3 9 1 0 0 0
|
| 34 |
+
3 4 1 0 0 0
|
| 35 |
+
4 10 1 0 0 0
|
| 36 |
+
4 5 1 0 0 0
|
| 37 |
+
5 11 1 0 0 0
|
| 38 |
+
5 6 1 0 0 0
|
| 39 |
+
1 12 1 0 0 0
|
| 40 |
+
2 13 1 0 0 0
|
| 41 |
+
3 14 1 0 0 0
|
| 42 |
+
4 15 1 0 0 0
|
| 43 |
+
5 16 1 0 0 0
|
| 44 |
+
6 17 1 0 0 0
|
| 45 |
+
6 18 1 0 0 0
|
| 46 |
+
6 19 1 0 0 0
|
| 47 |
+
7 20 1 0 0 0
|
| 48 |
+
8 21 1 0 0 0
|
| 49 |
+
9 22 1 0 0 0
|
| 50 |
+
10 23 1 0 0 0
|
| 51 |
+
M END
|
| 52 |
+
$$$$
|
2aac/2aac_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2aac/2aac_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ima/2ima_ligand.mol2
ADDED
|
@@ -0,0 +1,58 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ima_ligand
|
| 7 |
+
21 21 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O12 -5.0600 -6.0420 21.5510 O.2 1 GB4 -0.3909
|
| 14 |
+
2 C11 -4.4400 -6.6520 22.3990 C.2 1 GB4 0.2146
|
| 15 |
+
3 N13 -3.9430 -5.9910 23.4490 N.am 1 GB4 -0.1658
|
| 16 |
+
4 O14 -4.0630 -4.6040 23.5210 O.3 1 GB4 -0.2725
|
| 17 |
+
5 C10 -4.1600 -8.0950 22.2090 C.2 1 GB4 0.0126
|
| 18 |
+
6 C9 -4.4460 -8.6720 21.0240 C.2 1 GB4 -0.0380
|
| 19 |
+
7 C1 -4.1450 -10.1000 20.6790 C.ar 1 GB4 -0.0013
|
| 20 |
+
8 C6 -4.3540 -10.5370 19.3750 C.ar 1 GB4 0.0527
|
| 21 |
+
9 CL8 -5.0020 -9.4700 18.1250 Cl 1 GB4 -0.0662
|
| 22 |
+
10 C5 -4.0760 -11.8160 18.9550 C.ar 1 GB4 -0.0302
|
| 23 |
+
11 C2 -3.6130 -11.0170 21.5920 C.ar 1 GB4 -0.0495
|
| 24 |
+
12 C3 -3.3240 -12.3260 21.1810 C.ar 1 GB4 -0.0441
|
| 25 |
+
13 C4 -3.5660 -12.7170 19.8650 C.ar 1 GB4 0.0441
|
| 26 |
+
14 CL7 -3.2190 -14.3620 19.2950 Cl 1 GB4 -0.0675
|
| 27 |
+
15 H1 -3.4848 -6.4917 24.1834 H 1 GB4 0.2204
|
| 28 |
+
16 H2 -3.6606 -4.2937 24.3237 H 1 GB4 0.2490
|
| 29 |
+
17 H3 -3.7280 -8.6830 23.0175 H 1 GB4 0.0667
|
| 30 |
+
18 H4 -4.9290 -8.0583 20.2650 H 1 GB4 0.0743
|
| 31 |
+
19 H5 -4.2545 -12.1106 17.9272 H 1 GB4 0.0637
|
| 32 |
+
20 H6 -3.4244 -10.7158 22.6161 H 1 GB4 0.0649
|
| 33 |
+
21 H7 -2.9112 -13.0360 21.8886 H 1 GB4 0.0632
|
| 34 |
+
@<TRIPOS>BOND
|
| 35 |
+
1 1 2 2
|
| 36 |
+
2 2 3 am
|
| 37 |
+
3 2 5 1
|
| 38 |
+
4 3 4 1
|
| 39 |
+
5 5 6 2
|
| 40 |
+
6 6 7 1
|
| 41 |
+
7 7 8 ar
|
| 42 |
+
8 7 11 ar
|
| 43 |
+
9 8 9 1
|
| 44 |
+
10 8 10 ar
|
| 45 |
+
11 10 13 ar
|
| 46 |
+
12 11 12 ar
|
| 47 |
+
13 12 13 ar
|
| 48 |
+
14 13 14 1
|
| 49 |
+
15 3 15 1
|
| 50 |
+
16 4 16 1
|
| 51 |
+
17 5 17 1
|
| 52 |
+
18 6 18 1
|
| 53 |
+
19 10 19 1
|
| 54 |
+
20 11 20 1
|
| 55 |
+
21 12 21 1
|
| 56 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 57 |
+
1 GB4 1
|
| 58 |
+
|
2ima/2ima_ligand.sdf
ADDED
|
@@ -0,0 +1,48 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ima_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
21 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.0600 -6.0420 21.5510 O 0 0 0 0 0
|
| 6 |
+
-4.4400 -6.6520 22.3990 C 0 0 0 0 0
|
| 7 |
+
-3.9430 -5.9910 23.4490 N 0 0 0 0 0
|
| 8 |
+
-4.0630 -4.6040 23.5210 O 0 0 0 0 0
|
| 9 |
+
-4.1600 -8.0950 22.2090 C 0 0 0 0 0
|
| 10 |
+
-4.4460 -8.6720 21.0240 C 0 0 0 0 0
|
| 11 |
+
-4.1450 -10.1000 20.6790 C 0 0 0 0 0
|
| 12 |
+
-4.3540 -10.5370 19.3750 C 0 0 0 0 0
|
| 13 |
+
-5.0020 -9.4700 18.1250 Cl 0 0 0 0 0
|
| 14 |
+
-4.0760 -11.8160 18.9550 C 0 0 0 0 0
|
| 15 |
+
-3.6130 -11.0170 21.5920 C 0 0 0 0 0
|
| 16 |
+
-3.3240 -12.3260 21.1810 C 0 0 0 0 0
|
| 17 |
+
-3.5660 -12.7170 19.8650 C 0 0 0 0 0
|
| 18 |
+
-3.2190 -14.3620 19.2950 Cl 0 0 0 0 0
|
| 19 |
+
-3.4756 -6.5017 24.1981 H 0 0 0 0 0
|
| 20 |
+
-3.6564 -4.2904 24.3322 H 0 0 0 0 0
|
| 21 |
+
-3.7276 -8.6835 23.0182 H 0 0 0 0 0
|
| 22 |
+
-4.9295 -8.0578 20.2644 H 0 0 0 0 0
|
| 23 |
+
-4.2555 -12.1122 17.9215 H 0 0 0 0 0
|
| 24 |
+
-3.4234 -10.7141 22.6218 H 0 0 0 0 0
|
| 25 |
+
-2.9089 -13.0399 21.8925 H 0 0 0 0 0
|
| 26 |
+
1 2 2 0 0 0
|
| 27 |
+
2 3 1 0 0 0
|
| 28 |
+
2 5 1 0 0 0
|
| 29 |
+
3 4 1 0 0 0
|
| 30 |
+
5 6 2 0 0 0
|
| 31 |
+
6 7 1 0 0 0
|
| 32 |
+
7 8 4 0 0 0
|
| 33 |
+
7 11 4 0 0 0
|
| 34 |
+
8 9 1 0 0 0
|
| 35 |
+
8 10 4 0 0 0
|
| 36 |
+
10 13 4 0 0 0
|
| 37 |
+
11 12 4 0 0 0
|
| 38 |
+
12 13 4 0 0 0
|
| 39 |
+
13 14 1 0 0 0
|
| 40 |
+
3 15 1 0 0 0
|
| 41 |
+
4 16 1 0 0 0
|
| 42 |
+
5 17 1 0 0 0
|
| 43 |
+
6 18 1 0 0 0
|
| 44 |
+
10 19 1 0 0 0
|
| 45 |
+
11 20 1 0 0 0
|
| 46 |
+
12 21 1 0 0 0
|
| 47 |
+
M END
|
| 48 |
+
$$$$
|
2ima/2ima_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ima/2ima_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2kp8/2kp8_ligand.mol2
ADDED
|
@@ -0,0 +1,158 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:05 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2kp8_ligand
|
| 7 |
+
69 73 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 45.3110 61.0490 32.1740 C.3 1 XIG 0.0597
|
| 14 |
+
2 O2 44.8340 59.7130 32.0900 O.3 1 XIG -0.3206
|
| 15 |
+
3 C3 43.5410 59.5460 31.6480 C.ar 1 XIG 0.0916
|
| 16 |
+
4 C4 43.2190 58.3320 31.0120 C.ar 1 XIG -0.0322
|
| 17 |
+
5 C5 41.9260 58.1120 30.4990 C.ar 1 XIG -0.0632
|
| 18 |
+
6 C6 40.9140 59.0890 30.6280 C.ar 1 XIG -0.0321
|
| 19 |
+
7 C7 41.2320 60.2910 31.2960 C.ar 1 XIG -0.0632
|
| 20 |
+
8 C8 42.5280 60.5220 31.8000 C.ar 1 XIG -0.0322
|
| 21 |
+
9 C9 39.5720 58.8610 30.0540 C.ar 1 XIG -0.0309
|
| 22 |
+
10 C10 38.9530 57.5940 30.1370 C.ar 1 XIG -0.0626
|
| 23 |
+
11 C11 37.6990 57.3610 29.5430 C.ar 1 XIG -0.0587
|
| 24 |
+
12 C12 37.0300 58.3940 28.8580 C.ar 1 XIG -0.0211
|
| 25 |
+
13 C13 35.6730 58.1440 28.2020 C.3 1 XIG 0.0692
|
| 26 |
+
14 N14 34.5490 58.8080 28.8810 N.am 1 XIG -0.2473
|
| 27 |
+
15 C15 33.5810 59.5480 28.0430 C.3 1 XIG 0.0780
|
| 28 |
+
16 C16 34.1060 60.9460 27.6330 C.3 1 XIG -0.0189
|
| 29 |
+
17 C17 34.7420 60.9980 26.2380 C.3 1 XIG -0.0405
|
| 30 |
+
18 C18 33.7910 60.4550 25.1670 C.3 1 XIG -0.0213
|
| 31 |
+
19 C19 33.1950 59.1050 25.5300 C.ar 1 XIG -0.0388
|
| 32 |
+
20 C20 32.7630 58.2490 24.4950 C.ar 1 XIG -0.0668
|
| 33 |
+
21 C21 32.2050 56.9930 24.7960 C.ar 1 XIG -0.0755
|
| 34 |
+
22 C22 32.0480 56.5950 26.1360 C.ar 1 XIG -0.0754
|
| 35 |
+
23 C23 32.4750 57.4460 27.1690 C.ar 1 XIG -0.0647
|
| 36 |
+
24 C24 33.0640 58.6960 26.8810 C.ar 1 XIG -0.0156
|
| 37 |
+
25 C25 34.3560 58.6100 30.2040 C.2 1 XIG 0.2158
|
| 38 |
+
26 O26 34.7740 57.6200 30.8060 O.2 1 XIG -0.3821
|
| 39 |
+
27 C27 33.7800 59.7420 31.0010 C.ar 1 XIG 0.0698
|
| 40 |
+
28 C28 34.5570 60.9090 31.1490 C.ar 1 XIG -0.0213
|
| 41 |
+
29 C29 34.1710 61.9530 32.0150 C.ar 1 XIG 0.0317
|
| 42 |
+
30 C30 35.0690 63.1540 32.1000 C.2 1 XIG 0.0677
|
| 43 |
+
31 O31 36.3030 62.9580 32.1160 O.co2 1 XIG -0.5593
|
| 44 |
+
32 O32 34.5880 64.3020 32.0240 O.co2 1 XIG -0.5593
|
| 45 |
+
33 C33 32.9680 61.8200 32.7620 C.ar 1 XIG 0.0314
|
| 46 |
+
34 C34 32.1650 60.6730 32.5690 C.ar 1 XIG -0.0251
|
| 47 |
+
35 C35 32.5620 59.6220 31.7160 C.ar 1 XIG 0.0352
|
| 48 |
+
36 C36 31.7020 58.3970 31.6360 C.2 1 XIG 0.0686
|
| 49 |
+
37 O37 31.2580 57.8980 32.6930 O.co2 1 XIG -0.5589
|
| 50 |
+
38 O38 31.4690 57.8680 30.5220 O.co2 1 XIG -0.5589
|
| 51 |
+
39 C39 32.5480 62.8000 33.8210 C.2 1 XIG 0.0684
|
| 52 |
+
40 O40 31.3410 63.1070 33.9030 O.co2 1 XIG -0.5589
|
| 53 |
+
41 O41 33.3700 63.1650 34.6860 O.co2 1 XIG -0.5589
|
| 54 |
+
42 C42 37.6240 59.6690 28.7930 C.ar 1 XIG -0.0587
|
| 55 |
+
43 C43 38.8820 59.8970 29.3850 C.ar 1 XIG -0.0626
|
| 56 |
+
44 H 45.2724 61.5099 31.1870 H 1 XIG 0.0578
|
| 57 |
+
45 H 44.6854 61.6140 32.8650 H 1 XIG 0.0578
|
| 58 |
+
46 H 46.3397 61.0442 32.5342 H 1 XIG 0.0578
|
| 59 |
+
47 H 43.9775 57.5551 30.9157 H 1 XIG 0.0545
|
| 60 |
+
48 H 41.7025 57.1722 29.9940 H 1 XIG 0.0592
|
| 61 |
+
49 H 40.4631 61.0529 31.4242 H 1 XIG 0.0592
|
| 62 |
+
50 H 42.7513 61.4589 32.3103 H 1 XIG 0.0545
|
| 63 |
+
51 H 39.4540 56.7852 30.6689 H 1 XIG 0.0595
|
| 64 |
+
52 H 37.2419 56.3740 29.6134 H 1 XIG 0.0557
|
| 65 |
+
53 H 35.4869 57.0708 28.2425 H 1 XIG 0.0688
|
| 66 |
+
54 H 35.7235 58.5470 27.1905 H 1 XIG 0.0688
|
| 67 |
+
55 H 32.7030 59.7544 28.6550 H 1 XIG 0.0708
|
| 68 |
+
56 H 34.8809 61.2200 28.3489 H 1 XIG 0.0310
|
| 69 |
+
57 H 33.2487 61.6191 27.6197 H 1 XIG 0.0310
|
| 70 |
+
58 H 35.6414 60.3823 26.2454 H 1 XIG 0.0288
|
| 71 |
+
59 H 34.9712 62.0371 26.0015 H 1 XIG 0.0288
|
| 72 |
+
60 H 34.3637 60.3285 24.2482 H 1 XIG 0.0411
|
| 73 |
+
61 H 32.9691 61.1634 25.0633 H 1 XIG 0.0411
|
| 74 |
+
62 H 32.8622 58.5627 23.4558 H 1 XIG 0.0537
|
| 75 |
+
63 H 31.8942 56.3279 23.9903 H 1 XIG 0.0541
|
| 76 |
+
64 H 31.5972 55.6310 26.3717 H 1 XIG 0.0541
|
| 77 |
+
65 H 32.3498 57.1369 28.2067 H 1 XIG 0.0538
|
| 78 |
+
66 H 35.4808 61.0070 30.5788 H 1 XIG 0.0716
|
| 79 |
+
67 H 31.2126 60.5985 33.0938 H 1 XIG 0.0702
|
| 80 |
+
68 H 37.1086 60.4827 28.2827 H 1 XIG 0.0557
|
| 81 |
+
69 H 39.3304 60.8888 29.3260 H 1 XIG 0.0595
|
| 82 |
+
@<TRIPOS>BOND
|
| 83 |
+
1 1 2 1
|
| 84 |
+
2 2 3 1
|
| 85 |
+
3 3 4 ar
|
| 86 |
+
4 3 8 ar
|
| 87 |
+
5 4 5 ar
|
| 88 |
+
6 5 6 ar
|
| 89 |
+
7 6 7 ar
|
| 90 |
+
8 6 9 1
|
| 91 |
+
9 7 8 ar
|
| 92 |
+
10 9 10 ar
|
| 93 |
+
11 9 43 ar
|
| 94 |
+
12 10 11 ar
|
| 95 |
+
13 11 12 ar
|
| 96 |
+
14 12 13 1
|
| 97 |
+
15 12 42 ar
|
| 98 |
+
16 13 14 1
|
| 99 |
+
17 14 15 1
|
| 100 |
+
18 14 25 am
|
| 101 |
+
19 15 16 1
|
| 102 |
+
20 15 24 1
|
| 103 |
+
21 16 17 1
|
| 104 |
+
22 17 18 1
|
| 105 |
+
23 18 19 1
|
| 106 |
+
24 19 20 ar
|
| 107 |
+
25 19 24 ar
|
| 108 |
+
26 20 21 ar
|
| 109 |
+
27 21 22 ar
|
| 110 |
+
28 22 23 ar
|
| 111 |
+
29 23 24 ar
|
| 112 |
+
30 25 26 2
|
| 113 |
+
31 25 27 1
|
| 114 |
+
32 27 28 ar
|
| 115 |
+
33 27 35 ar
|
| 116 |
+
34 28 29 ar
|
| 117 |
+
35 29 30 1
|
| 118 |
+
36 29 33 ar
|
| 119 |
+
37 30 31 ar
|
| 120 |
+
38 30 32 ar
|
| 121 |
+
39 33 34 ar
|
| 122 |
+
40 33 39 1
|
| 123 |
+
41 34 35 ar
|
| 124 |
+
42 35 36 1
|
| 125 |
+
43 36 37 ar
|
| 126 |
+
44 36 38 ar
|
| 127 |
+
45 39 40 ar
|
| 128 |
+
46 39 41 ar
|
| 129 |
+
47 42 43 ar
|
| 130 |
+
48 1 44 1
|
| 131 |
+
49 1 45 1
|
| 132 |
+
50 1 46 1
|
| 133 |
+
51 4 47 1
|
| 134 |
+
52 5 48 1
|
| 135 |
+
53 7 49 1
|
| 136 |
+
54 8 50 1
|
| 137 |
+
55 10 51 1
|
| 138 |
+
56 11 52 1
|
| 139 |
+
57 13 53 1
|
| 140 |
+
58 13 54 1
|
| 141 |
+
59 15 55 1
|
| 142 |
+
60 16 56 1
|
| 143 |
+
61 16 57 1
|
| 144 |
+
62 17 58 1
|
| 145 |
+
63 17 59 1
|
| 146 |
+
64 18 60 1
|
| 147 |
+
65 18 61 1
|
| 148 |
+
66 20 62 1
|
| 149 |
+
67 21 63 1
|
| 150 |
+
68 22 64 1
|
| 151 |
+
69 23 65 1
|
| 152 |
+
70 28 66 1
|
| 153 |
+
71 34 67 1
|
| 154 |
+
72 42 68 1
|
| 155 |
+
73 43 69 1
|
| 156 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 157 |
+
1 XIG 1
|
| 158 |
+
|
2kp8/2kp8_ligand.sdf
ADDED
|
@@ -0,0 +1,154 @@
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2kp8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
72 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
45.3110 61.0490 32.1740 C 0 0 0 0 0
|
| 6 |
+
44.8340 59.7130 32.0900 O 0 0 0 0 0
|
| 7 |
+
43.5410 59.5460 31.6480 C 0 0 0 0 0
|
| 8 |
+
43.2190 58.3320 31.0120 C 0 0 0 0 0
|
| 9 |
+
41.9260 58.1120 30.4990 C 0 0 0 0 0
|
| 10 |
+
40.9140 59.0890 30.6280 C 0 0 0 0 0
|
| 11 |
+
41.2320 60.2910 31.2960 C 0 0 0 0 0
|
| 12 |
+
42.5280 60.5220 31.8000 C 0 0 0 0 0
|
| 13 |
+
39.5720 58.8610 30.0540 C 0 0 0 0 0
|
| 14 |
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38.9530 57.5940 30.1370 C 0 0 0 0 0
|
| 15 |
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37.6990 57.3610 29.5430 C 0 0 0 0 0
|
| 16 |
+
37.0300 58.3940 28.8580 C 0 0 0 0 0
|
| 17 |
+
35.6730 58.1440 28.2020 C 0 0 0 0 0
|
| 18 |
+
34.5490 58.8080 28.8810 N 0 0 0 0 0
|
| 19 |
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33.5810 59.5480 28.0430 C 0 0 0 0 0
|
| 20 |
+
34.1060 60.9460 27.6330 C 0 0 0 0 0
|
| 21 |
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34.7420 60.9980 26.2380 C 0 0 0 0 0
|
| 22 |
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33.7910 60.4550 25.1670 C 0 0 0 0 0
|
| 23 |
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33.1950 59.1050 25.5300 C 0 0 0 0 0
|
| 24 |
+
32.7630 58.2490 24.4950 C 0 0 0 0 0
|
| 25 |
+
32.2050 56.9930 24.7960 C 0 0 0 0 0
|
| 26 |
+
32.0480 56.5950 26.1360 C 0 0 0 0 0
|
| 27 |
+
32.4750 57.4460 27.1690 C 0 0 0 0 0
|
| 28 |
+
33.0640 58.6960 26.8810 C 0 0 0 0 0
|
| 29 |
+
34.3560 58.6100 30.2040 C 0 0 0 0 0
|
| 30 |
+
34.7740 57.6200 30.8060 O 0 0 0 0 0
|
| 31 |
+
33.7800 59.7420 31.0010 C 0 0 0 0 0
|
| 32 |
+
34.5570 60.9090 31.1490 C 0 0 0 0 0
|
| 33 |
+
34.1710 61.9530 32.0150 C 0 0 0 0 0
|
| 34 |
+
35.0690 63.1540 32.1000 C 0 0 0 0 0
|
| 35 |
+
36.3030 62.9580 32.1160 O 0 0 0 0 0
|
| 36 |
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34.5880 64.3020 32.0240 O 0 0 0 0 0
|
| 37 |
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32.9680 61.8200 32.7620 C 0 0 0 0 0
|
| 38 |
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32.1650 60.6730 32.5690 C 0 0 0 0 0
|
| 39 |
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32.5620 59.6220 31.7160 C 0 0 0 0 0
|
| 40 |
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31.7020 58.3970 31.6360 C 0 0 0 0 0
|
| 41 |
+
31.2580 57.8980 32.6930 O 0 0 0 0 0
|
| 42 |
+
31.4690 57.8680 30.5220 O 0 0 0 0 0
|
| 43 |
+
32.5480 62.8000 33.8210 C 0 0 0 0 0
|
| 44 |
+
31.3410 63.1070 33.9030 O 0 0 0 0 0
|
| 45 |
+
33.3700 63.1650 34.6860 O 0 0 0 0 0
|
| 46 |
+
37.6240 59.6690 28.7930 C 0 0 0 0 0
|
| 47 |
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38.8820 59.8970 29.3850 C 0 0 0 0 0
|
| 48 |
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45.2724 61.5099 31.1870 H 0 0 0 0 0
|
| 49 |
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44.6854 61.6140 32.8650 H 0 0 0 0 0
|
| 50 |
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46.3397 61.0442 32.5342 H 0 0 0 0 0
|
| 51 |
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43.9775 57.5551 30.9157 H 0 0 0 0 0
|
| 52 |
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41.7025 57.1722 29.9940 H 0 0 0 0 0
|
| 53 |
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40.4631 61.0529 31.4242 H 0 0 0 0 0
|
| 54 |
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42.7513 61.4589 32.3103 H 0 0 0 0 0
|
| 55 |
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39.4540 56.7852 30.6689 H 0 0 0 0 0
|
| 56 |
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37.2419 56.3740 29.6134 H 0 0 0 0 0
|
| 57 |
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35.4869 57.0708 28.2425 H 0 0 0 0 0
|
| 58 |
+
35.7235 58.5470 27.1905 H 0 0 0 0 0
|
| 59 |
+
32.7030 59.7544 28.6550 H 0 0 0 0 0
|
| 60 |
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34.8809 61.2200 28.3489 H 0 0 0 0 0
|
| 61 |
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33.2487 61.6191 27.6197 H 0 0 0 0 0
|
| 62 |
+
35.6414 60.3823 26.2454 H 0 0 0 0 0
|
| 63 |
+
34.9712 62.0371 26.0015 H 0 0 0 0 0
|
| 64 |
+
34.3637 60.3285 24.2482 H 0 0 0 0 0
|
| 65 |
+
32.9691 61.1634 25.0633 H 0 0 0 0 0
|
| 66 |
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32.8622 58.5627 23.4558 H 0 0 0 0 0
|
| 67 |
+
31.8942 56.3279 23.9903 H 0 0 0 0 0
|
| 68 |
+
31.5972 55.6310 26.3717 H 0 0 0 0 0
|
| 69 |
+
32.3498 57.1369 28.2067 H 0 0 0 0 0
|
| 70 |
+
35.4808 61.0070 30.5788 H 0 0 0 0 0
|
| 71 |
+
36.4754 62.0156 32.1778 H 0 0 0 0 0
|
| 72 |
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31.2126 60.5985 33.0938 H 0 0 0 0 0
|
| 73 |
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31.8866 58.3856 29.8296 H 0 0 0 0 0
|
| 74 |
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30.8670 62.7400 33.1532 H 0 0 0 0 0
|
| 75 |
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37.1086 60.4827 28.2827 H 0 0 0 0 0
|
| 76 |
+
39.3304 60.8888 29.3260 H 0 0 0 0 0
|
| 77 |
+
1 2 1 0 0 0
|
| 78 |
+
2 3 1 0 0 0
|
| 79 |
+
3 4 4 0 0 0
|
| 80 |
+
3 8 4 0 0 0
|
| 81 |
+
4 5 4 0 0 0
|
| 82 |
+
5 6 4 0 0 0
|
| 83 |
+
6 7 4 0 0 0
|
| 84 |
+
6 9 1 0 0 0
|
| 85 |
+
7 8 4 0 0 0
|
| 86 |
+
9 10 4 0 0 0
|
| 87 |
+
9 43 4 0 0 0
|
| 88 |
+
10 11 4 0 0 0
|
| 89 |
+
11 12 4 0 0 0
|
| 90 |
+
12 13 1 0 0 0
|
| 91 |
+
12 42 4 0 0 0
|
| 92 |
+
13 14 1 0 0 0
|
| 93 |
+
14 15 1 0 0 0
|
| 94 |
+
14 25 1 0 0 0
|
| 95 |
+
15 16 1 0 0 0
|
| 96 |
+
15 24 1 0 0 0
|
| 97 |
+
16 17 1 0 0 0
|
| 98 |
+
17 18 1 0 0 0
|
| 99 |
+
18 19 1 0 0 0
|
| 100 |
+
19 20 4 0 0 0
|
| 101 |
+
19 24 4 0 0 0
|
| 102 |
+
20 21 4 0 0 0
|
| 103 |
+
21 22 4 0 0 0
|
| 104 |
+
22 23 4 0 0 0
|
| 105 |
+
23 24 4 0 0 0
|
| 106 |
+
25 26 2 0 0 0
|
| 107 |
+
25 27 1 0 0 0
|
| 108 |
+
27 28 4 0 0 0
|
| 109 |
+
27 35 4 0 0 0
|
| 110 |
+
28 29 4 0 0 0
|
| 111 |
+
29 30 1 0 0 0
|
| 112 |
+
29 33 4 0 0 0
|
| 113 |
+
30 31 1 0 0 0
|
| 114 |
+
30 32 2 0 0 0
|
| 115 |
+
33 34 4 0 0 0
|
| 116 |
+
33 39 1 0 0 0
|
| 117 |
+
34 35 4 0 0 0
|
| 118 |
+
35 36 1 0 0 0
|
| 119 |
+
36 37 2 0 0 0
|
| 120 |
+
36 38 1 0 0 0
|
| 121 |
+
39 40 1 0 0 0
|
| 122 |
+
39 41 2 0 0 0
|
| 123 |
+
42 43 4 0 0 0
|
| 124 |
+
1 44 1 0 0 0
|
| 125 |
+
1 45 1 0 0 0
|
| 126 |
+
1 46 1 0 0 0
|
| 127 |
+
4 47 1 0 0 0
|
| 128 |
+
5 48 1 0 0 0
|
| 129 |
+
7 49 1 0 0 0
|
| 130 |
+
8 50 1 0 0 0
|
| 131 |
+
10 51 1 0 0 0
|
| 132 |
+
11 52 1 0 0 0
|
| 133 |
+
13 53 1 0 0 0
|
| 134 |
+
13 54 1 0 0 0
|
| 135 |
+
15 55 1 0 0 0
|
| 136 |
+
16 56 1 0 0 0
|
| 137 |
+
16 57 1 0 0 0
|
| 138 |
+
17 58 1 0 0 0
|
| 139 |
+
17 59 1 0 0 0
|
| 140 |
+
18 60 1 0 0 0
|
| 141 |
+
18 61 1 0 0 0
|
| 142 |
+
20 62 1 0 0 0
|
| 143 |
+
21 63 1 0 0 0
|
| 144 |
+
22 64 1 0 0 0
|
| 145 |
+
23 65 1 0 0 0
|
| 146 |
+
28 66 1 0 0 0
|
| 147 |
+
31 67 1 0 0 0
|
| 148 |
+
34 68 1 0 0 0
|
| 149 |
+
38 69 1 0 0 0
|
| 150 |
+
40 70 1 0 0 0
|
| 151 |
+
42 71 1 0 0 0
|
| 152 |
+
43 72 1 0 0 0
|
| 153 |
+
M END
|
| 154 |
+
$$$$
|
2kp8/2kp8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
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See raw diff
|
|
|
2kp8/2kp8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|