Add batch 136
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1g7g/1g7g_ligand.mol2 +171 -0
- 1g7g/1g7g_ligand.sdf +167 -0
- 1g7g/1g7g_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1g7g/1g7g_protein_processed_fix.pdb +0 -0
- 1p93/1p93_ligand.mol2 +133 -0
- 1p93/1p93_ligand.sdf +123 -0
- 1p93/1p93_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1p93/1p93_protein_processed_fix.pdb +0 -0
- 1ppw/1ppw_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ppw/1ppw_protein_processed_fix.pdb +0 -0
- 1pro/1pro_ligand.mol2 +182 -0
- 1pro/1pro_ligand.sdf +172 -0
- 1pro/1pro_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1pro/1pro_protein_processed_fix.pdb +0 -0
- 1pzi/1pzi_ligand.mol2 +97 -0
- 1pzi/1pzi_ligand.sdf +87 -0
- 1pzi/1pzi_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1pzi/1pzi_protein_processed_fix.pdb +0 -0
- 1qxk/1qxk_ligand.mol2 +149 -0
- 1qxk/1qxk_ligand.sdf +141 -0
- 1qxk/1qxk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qxk/1qxk_protein_processed_fix.pdb +0 -0
- 1rjk/1rjk_ligand.mol2 +166 -0
- 1rjk/1rjk_ligand.sdf +156 -0
- 1rjk/1rjk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1rjk/1rjk_protein_processed_fix.pdb +0 -0
- 1tcx/1tcx_ligand.mol2 +180 -0
- 1tcx/1tcx_ligand.sdf +168 -0
- 1tcx/1tcx_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1tcx/1tcx_protein_processed_fix.pdb +0 -0
- 2ea4/2ea4_ligand.mol2 +107 -0
- 2ea4/2ea4_ligand.sdf +99 -0
- 2ea4/2ea4_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ea4/2ea4_protein_processed_fix.pdb +0 -0
- 2frd/2frd_ligand.mol2 +160 -0
- 2frd/2frd_ligand.sdf +154 -0
- 2frd/2frd_protein_fix.pdb +0 -0
- 2g1q/2g1q_ligand.mol2 +124 -0
- 2g1q/2g1q_ligand.sdf +114 -0
- 2g1q/2g1q_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2g1q/2g1q_protein_processed_fix.pdb +0 -0
- 2hfp/2hfp_ligand.mol2 +146 -0
- 2hfp/2hfp_ligand.sdf +136 -0
- 2hfp/2hfp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2hfp/2hfp_protein_processed_fix.pdb +0 -0
- 2ja3/2ja3_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ja3/2ja3_protein_processed_fix.pdb +0 -0
- 2og8/2og8_ligand.mol2 +165 -0
- 2og8/2og8_ligand.sdf +155 -0
- 2og8/2og8_protein_esmfold_aligned_tr_fix.pdb +0 -0
1g7g/1g7g_ligand.mol2
ADDED
|
@@ -0,0 +1,171 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1g7g_ligand
|
| 7 |
+
77 78 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 13.5790 16.7950 11.8960 C.ar 1 INX 0.1017
|
| 14 |
+
2 C2 13.6090 16.5240 10.4880 C.ar 1 INX -0.0352
|
| 15 |
+
3 C3 12.4450 16.6400 9.6870 C.ar 1 INX -0.0657
|
| 16 |
+
4 C4 11.2090 17.0440 10.2960 C.ar 1 INX -0.0457
|
| 17 |
+
5 C5 11.1840 17.3230 11.6890 C.ar 1 INX -0.0542
|
| 18 |
+
6 C6 12.3130 17.2150 12.5150 C.ar 1 INX 0.0325
|
| 19 |
+
7 C7 9.9530 17.1490 9.5060 C.3 1 INX 0.0170
|
| 20 |
+
8 C8 9.2370 18.4730 9.5770 C.3 1 INX 0.1389
|
| 21 |
+
9 O9 14.7560 16.6440 12.5560 O.3 1 INX -0.3048
|
| 22 |
+
10 N10 7.9200 18.3490 8.8930 N.am 1 INX -0.2620
|
| 23 |
+
11 C11 10.0320 19.6340 8.9380 C.2 1 INX 0.2035
|
| 24 |
+
12 C12 7.0620 19.3870 9.0460 C.2 1 INX 0.2061
|
| 25 |
+
13 N13 9.9580 19.5790 7.6060 N.am 1 INX -0.2849
|
| 26 |
+
14 O14 10.7940 20.3350 9.6680 O.2 1 INX -0.3944
|
| 27 |
+
15 C15 10.7290 20.2850 6.6170 C.3 1 INX 0.0310
|
| 28 |
+
16 C16 11.8830 19.3290 6.1690 C.3 1 INX -0.0328
|
| 29 |
+
17 C17 11.2720 17.9250 5.9110 C.3 1 INX -0.0515
|
| 30 |
+
18 C18 11.5520 17.3940 4.5020 C.3 1 INX -0.0558
|
| 31 |
+
19 C19 12.5180 16.2080 4.5230 C.3 1 INX -0.0653
|
| 32 |
+
20 O20 7.2300 20.3300 9.8120 O.2 1 INX -0.3942
|
| 33 |
+
21 C21 5.6930 19.2860 8.4050 C.3 1 INX 0.1404
|
| 34 |
+
22 N22 4.6980 19.5130 9.4830 N.am 1 INX -0.2637
|
| 35 |
+
23 C23 15.8550 17.5160 12.6150 C.3 1 INX 0.1221
|
| 36 |
+
24 C24 17.0120 16.7230 13.2630 C.2 1 INX 0.0652
|
| 37 |
+
25 O25 18.1040 17.4340 13.1640 O.co2 1 INX -0.5662
|
| 38 |
+
26 O26 16.9160 15.6390 13.7600 O.co2 1 INX -0.5662
|
| 39 |
+
27 C27 12.2000 17.5440 13.9700 C.2 1 INX 0.0567
|
| 40 |
+
28 O28 12.8050 17.0000 14.8380 O.co2 1 INX -0.5643
|
| 41 |
+
29 O29 11.4270 18.5500 14.2120 O.co2 1 INX -0.5643
|
| 42 |
+
30 C30 5.6450 20.4210 7.3610 C.3 1 INX 0.0214
|
| 43 |
+
31 C31 4.3310 20.2240 6.6120 C.ar 1 INX -0.0386
|
| 44 |
+
32 C32 4.3460 19.4330 5.4000 C.ar 1 INX -0.0601
|
| 45 |
+
33 C33 3.1080 19.2460 4.7040 C.ar 1 INX -0.0686
|
| 46 |
+
34 C34 1.9280 19.8490 5.2140 C.ar 1 INX -0.0687
|
| 47 |
+
35 C35 1.9270 20.6200 6.4150 C.ar 1 INX -0.0686
|
| 48 |
+
36 C36 3.1560 20.8170 7.1510 C.ar 1 INX -0.0601
|
| 49 |
+
37 C37 3.9130 18.5020 9.9000 C.2 1 INX 0.1800
|
| 50 |
+
38 C38 2.8130 18.7700 10.9250 C.3 1 INX 0.0488
|
| 51 |
+
39 C39 2.0150 17.4970 11.2970 C.3 1 INX 0.0171
|
| 52 |
+
40 C40 0.6860 17.3290 10.5150 C.2 1 INX 0.0370
|
| 53 |
+
41 O41 -0.0370 18.2250 10.1140 O.co2 1 INX -0.5689
|
| 54 |
+
42 O42 0.3730 16.0180 10.2890 O.co2 1 INX -0.5689
|
| 55 |
+
43 O43 4.0010 17.3730 9.3520 O.2 1 INX -0.3968
|
| 56 |
+
44 H1 14.5425 16.2238 10.0259 H 1 INX 0.0534
|
| 57 |
+
45 H2 12.4877 16.4258 8.6252 H 1 INX 0.0553
|
| 58 |
+
46 H3 10.2466 17.6346 12.1355 H 1 INX 0.0562
|
| 59 |
+
47 H4 9.2622 16.3730 9.8674 H 1 INX 0.0453
|
| 60 |
+
48 H5 10.2013 16.9568 8.4518 H 1 INX 0.0453
|
| 61 |
+
49 H6 9.0689 18.7155 10.6367 H 1 INX 0.0821
|
| 62 |
+
50 H7 7.6816 17.5436 8.3503 H 1 INX 0.1885
|
| 63 |
+
51 H8 9.2654 18.9560 7.2424 H 1 INX 0.1851
|
| 64 |
+
52 H9 11.1476 21.2052 7.0505 H 1 INX 0.0520
|
| 65 |
+
53 H10 10.0947 20.5410 5.7555 H 1 INX 0.0520
|
| 66 |
+
54 H11 12.6433 19.2651 6.9614 H 1 INX 0.0285
|
| 67 |
+
55 H12 12.3458 19.7096 5.2466 H 1 INX 0.0285
|
| 68 |
+
56 H13 10.1827 17.9868 6.0511 H 1 INX 0.0266
|
| 69 |
+
57 H14 11.6962 17.2198 6.6409 H 1 INX 0.0266
|
| 70 |
+
58 H15 11.9925 18.2012 3.8984 H 1 INX 0.0263
|
| 71 |
+
59 H16 10.6033 17.0723 4.0477 H 1 INX 0.0263
|
| 72 |
+
60 H17 12.6916 15.8583 3.4946 H 1 INX 0.0230
|
| 73 |
+
61 H18 12.0839 15.3920 5.1194 H 1 INX 0.0230
|
| 74 |
+
62 H19 13.4731 16.5209 4.9700 H 1 INX 0.0230
|
| 75 |
+
63 H20 5.5348 18.3067 7.9296 H 1 INX 0.0823
|
| 76 |
+
64 H21 4.6108 20.4178 9.8998 H 1 INX 0.1884
|
| 77 |
+
65 H22 15.6088 18.3964 13.2267 H 1 INX 0.0784
|
| 78 |
+
66 H23 16.1373 17.8403 11.6025 H 1 INX 0.0784
|
| 79 |
+
67 H24 6.4974 20.3451 6.6699 H 1 INX 0.0474
|
| 80 |
+
68 H25 5.6619 21.4023 7.8577 H 1 INX 0.0474
|
| 81 |
+
69 H26 5.2662 18.9953 5.0302 H 1 INX 0.0557
|
| 82 |
+
70 H27 3.0724 18.6511 3.7985 H 1 INX 0.0599
|
| 83 |
+
71 H28 0.9974 19.7195 4.6734 H 1 INX 0.0559
|
| 84 |
+
72 H29 1.0037 21.0585 6.7759 H 1 INX 0.0599
|
| 85 |
+
73 H30 3.1806 21.3900 8.0708 H 1 INX 0.0557
|
| 86 |
+
74 H31 2.1164 19.5115 10.5069 H 1 INX 0.0520
|
| 87 |
+
75 H32 3.2745 19.1744 11.8379 H 1 INX 0.0520
|
| 88 |
+
76 H33 1.7805 17.5382 12.3709 H 1 INX 0.0455
|
| 89 |
+
77 H34 2.6483 16.6209 11.0933 H 1 INX 0.0455
|
| 90 |
+
@<TRIPOS>BOND
|
| 91 |
+
1 1 9 1
|
| 92 |
+
2 1 6 ar
|
| 93 |
+
3 1 2 ar
|
| 94 |
+
4 2 3 ar
|
| 95 |
+
5 3 4 ar
|
| 96 |
+
6 4 7 1
|
| 97 |
+
7 4 5 ar
|
| 98 |
+
8 5 6 ar
|
| 99 |
+
9 6 27 1
|
| 100 |
+
10 27 29 ar
|
| 101 |
+
11 27 28 ar
|
| 102 |
+
12 7 8 1
|
| 103 |
+
13 8 11 1
|
| 104 |
+
14 8 10 1
|
| 105 |
+
15 10 12 am
|
| 106 |
+
16 12 21 1
|
| 107 |
+
17 12 20 2
|
| 108 |
+
18 21 30 1
|
| 109 |
+
19 21 22 1
|
| 110 |
+
20 22 37 am
|
| 111 |
+
21 37 43 2
|
| 112 |
+
22 37 38 1
|
| 113 |
+
23 38 39 1
|
| 114 |
+
24 39 40 1
|
| 115 |
+
25 40 42 ar
|
| 116 |
+
26 40 41 ar
|
| 117 |
+
27 30 31 1
|
| 118 |
+
28 31 36 ar
|
| 119 |
+
29 31 32 ar
|
| 120 |
+
30 32 33 ar
|
| 121 |
+
31 33 34 ar
|
| 122 |
+
32 34 35 ar
|
| 123 |
+
33 35 36 ar
|
| 124 |
+
34 11 14 2
|
| 125 |
+
35 11 13 am
|
| 126 |
+
36 13 15 1
|
| 127 |
+
37 15 16 1
|
| 128 |
+
38 16 17 1
|
| 129 |
+
39 17 18 1
|
| 130 |
+
40 18 19 1
|
| 131 |
+
41 9 23 1
|
| 132 |
+
42 23 24 1
|
| 133 |
+
43 24 26 ar
|
| 134 |
+
44 24 25 ar
|
| 135 |
+
45 2 44 1
|
| 136 |
+
46 3 45 1
|
| 137 |
+
47 5 46 1
|
| 138 |
+
48 7 47 1
|
| 139 |
+
49 7 48 1
|
| 140 |
+
50 8 49 1
|
| 141 |
+
51 10 50 1
|
| 142 |
+
52 13 51 1
|
| 143 |
+
53 15 52 1
|
| 144 |
+
54 15 53 1
|
| 145 |
+
55 16 54 1
|
| 146 |
+
56 16 55 1
|
| 147 |
+
57 17 56 1
|
| 148 |
+
58 17 57 1
|
| 149 |
+
59 18 58 1
|
| 150 |
+
60 18 59 1
|
| 151 |
+
61 19 60 1
|
| 152 |
+
62 19 61 1
|
| 153 |
+
63 19 62 1
|
| 154 |
+
64 21 63 1
|
| 155 |
+
65 22 64 1
|
| 156 |
+
66 23 65 1
|
| 157 |
+
67 23 66 1
|
| 158 |
+
68 30 67 1
|
| 159 |
+
69 30 68 1
|
| 160 |
+
70 32 69 1
|
| 161 |
+
71 33 70 1
|
| 162 |
+
72 34 71 1
|
| 163 |
+
73 35 72 1
|
| 164 |
+
74 36 73 1
|
| 165 |
+
75 38 74 1
|
| 166 |
+
76 38 75 1
|
| 167 |
+
77 39 76 1
|
| 168 |
+
78 39 77 1
|
| 169 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 170 |
+
1 INX 1
|
| 171 |
+
|
1g7g/1g7g_ligand.sdf
ADDED
|
@@ -0,0 +1,167 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1g7g_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
80 81 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
13.5790 16.7950 11.8960 C 0 0 0 0 0
|
| 6 |
+
13.6090 16.5240 10.4880 C 0 0 0 0 0
|
| 7 |
+
12.4450 16.6400 9.6870 C 0 0 0 0 0
|
| 8 |
+
11.2090 17.0440 10.2960 C 0 0 0 0 0
|
| 9 |
+
11.1840 17.3230 11.6890 C 0 0 0 0 0
|
| 10 |
+
12.3130 17.2150 12.5150 C 0 0 0 0 0
|
| 11 |
+
9.9530 17.1490 9.5060 C 0 0 0 0 0
|
| 12 |
+
9.2370 18.4730 9.5770 C 0 0 0 0 0
|
| 13 |
+
14.7560 16.6440 12.5560 O 0 0 0 0 0
|
| 14 |
+
7.9200 18.3490 8.8930 N 0 0 0 0 0
|
| 15 |
+
10.0320 19.6340 8.9380 C 0 0 0 0 0
|
| 16 |
+
7.0620 19.3870 9.0460 C 0 0 0 0 0
|
| 17 |
+
9.9580 19.5790 7.6060 N 0 0 0 0 0
|
| 18 |
+
10.7940 20.3350 9.6680 O 0 0 0 0 0
|
| 19 |
+
10.7290 20.2850 6.6170 C 0 0 0 0 0
|
| 20 |
+
11.8830 19.3290 6.1690 C 0 0 0 0 0
|
| 21 |
+
11.2720 17.9250 5.9110 C 0 0 0 0 0
|
| 22 |
+
11.5520 17.3940 4.5020 C 0 0 0 0 0
|
| 23 |
+
12.5180 16.2080 4.5230 C 0 0 0 0 0
|
| 24 |
+
7.2300 20.3300 9.8120 O 0 0 0 0 0
|
| 25 |
+
5.6930 19.2860 8.4050 C 0 0 0 0 0
|
| 26 |
+
4.6980 19.5130 9.4830 N 0 0 0 0 0
|
| 27 |
+
15.8550 17.5160 12.6150 C 0 0 0 0 0
|
| 28 |
+
17.0120 16.7230 13.2630 C 0 0 0 0 0
|
| 29 |
+
18.1040 17.4340 13.1640 O 0 0 0 0 0
|
| 30 |
+
16.9160 15.6390 13.7600 O 0 0 0 0 0
|
| 31 |
+
12.2000 17.5440 13.9700 C 0 0 0 0 0
|
| 32 |
+
12.8050 17.0000 14.8380 O 0 0 0 0 0
|
| 33 |
+
11.4270 18.5500 14.2120 O 0 0 0 0 0
|
| 34 |
+
5.6450 20.4210 7.3610 C 0 0 0 0 0
|
| 35 |
+
4.3310 20.2240 6.6120 C 0 0 0 0 0
|
| 36 |
+
4.3460 19.4330 5.4000 C 0 0 0 0 0
|
| 37 |
+
3.1080 19.2460 4.7040 C 0 0 0 0 0
|
| 38 |
+
1.9280 19.8490 5.2140 C 0 0 0 0 0
|
| 39 |
+
1.9270 20.6200 6.4150 C 0 0 0 0 0
|
| 40 |
+
3.1560 20.8170 7.1510 C 0 0 0 0 0
|
| 41 |
+
3.9130 18.5020 9.9000 C 0 0 0 0 0
|
| 42 |
+
2.8130 18.7700 10.9250 C 0 0 0 0 0
|
| 43 |
+
2.0150 17.4970 11.2970 C 0 0 0 0 0
|
| 44 |
+
0.6860 17.3290 10.5150 C 0 0 0 0 0
|
| 45 |
+
-0.0370 18.2250 10.1140 O 0 0 0 0 0
|
| 46 |
+
0.3730 16.0180 10.2890 O 0 0 0 0 0
|
| 47 |
+
4.0010 17.3730 9.3520 O 0 0 0 0 0
|
| 48 |
+
14.5477 16.2221 10.0234 H 0 0 0 0 0
|
| 49 |
+
12.4879 16.4246 8.6194 H 0 0 0 0 0
|
| 50 |
+
10.2415 17.6363 12.1380 H 0 0 0 0 0
|
| 51 |
+
9.2685 16.4082 9.9193 H 0 0 0 0 0
|
| 52 |
+
10.2350 17.0090 8.4625 H 0 0 0 0 0
|
| 53 |
+
9.1162 18.7148 10.6330 H 0 0 0 0 0
|
| 54 |
+
7.6769 17.5275 8.3394 H 0 0 0 0 0
|
| 55 |
+
9.2516 18.9435 7.2351 H 0 0 0 0 0
|
| 56 |
+
11.1325 21.2094 7.0302 H 0 0 0 0 0
|
| 57 |
+
10.1053 20.5615 5.7669 H 0 0 0 0 0
|
| 58 |
+
12.6456 19.2704 6.9456 H 0 0 0 0 0
|
| 59 |
+
12.3535 19.7070 5.2613 H 0 0 0 0 0
|
| 60 |
+
10.1911 18.0098 6.0230 H 0 0 0 0 0
|
| 61 |
+
11.7247 17.2325 6.6207 H 0 0 0 0 0
|
| 62 |
+
12.0056 18.1949 3.9181 H 0 0 0 0 0
|
| 63 |
+
10.6094 17.0603 4.0682 H 0 0 0 0 0
|
| 64 |
+
13.4639 16.5193 4.9662 H 0 0 0 0 0
|
| 65 |
+
12.0867 15.4002 5.1142 H 0 0 0 0 0
|
| 66 |
+
12.6892 15.8624 3.5035 H 0 0 0 0 0
|
| 67 |
+
5.4898 18.3262 7.9301 H 0 0 0 0 0
|
| 68 |
+
4.6090 20.4359 9.9082 H 0 0 0 0 0
|
| 69 |
+
15.6164 18.4047 13.1993 H 0 0 0 0 0
|
| 70 |
+
16.1305 17.8637 11.6193 H 0 0 0 0 0
|
| 71 |
+
17.9055 18.2636 12.7236 H 0 0 0 0 0
|
| 72 |
+
11.0288 18.8507 13.3919 H 0 0 0 0 0
|
| 73 |
+
6.5006 20.3823 6.6868 H 0 0 0 0 0
|
| 74 |
+
5.6945 21.4023 7.8329 H 0 0 0 0 0
|
| 75 |
+
5.2713 18.9929 5.0281 H 0 0 0 0 0
|
| 76 |
+
3.0722 18.6478 3.7935 H 0 0 0 0 0
|
| 77 |
+
0.9922 19.7188 4.6704 H 0 0 0 0 0
|
| 78 |
+
0.9986 21.0609 6.7779 H 0 0 0 0 0
|
| 79 |
+
3.1808 21.3932 8.0759 H 0 0 0 0 0
|
| 80 |
+
2.1159 19.4843 10.4869 H 0 0 0 0 0
|
| 81 |
+
3.2870 19.1435 11.8327 H 0 0 0 0 0
|
| 82 |
+
1.7589 17.5751 12.3536 H 0 0 0 0 0
|
| 83 |
+
2.6430 16.6405 11.0519 H 0 0 0 0 0
|
| 84 |
+
1.0509 15.4575 10.6736 H 0 0 0 0 0
|
| 85 |
+
1 9 1 0 0 0
|
| 86 |
+
1 6 4 0 0 0
|
| 87 |
+
1 2 4 0 0 0
|
| 88 |
+
2 3 4 0 0 0
|
| 89 |
+
3 4 4 0 0 0
|
| 90 |
+
4 7 1 0 0 0
|
| 91 |
+
4 5 4 0 0 0
|
| 92 |
+
5 6 4 0 0 0
|
| 93 |
+
6 27 1 0 0 0
|
| 94 |
+
27 29 1 0 0 0
|
| 95 |
+
27 28 2 0 0 0
|
| 96 |
+
7 8 1 0 0 0
|
| 97 |
+
8 11 1 0 0 0
|
| 98 |
+
8 10 1 0 0 0
|
| 99 |
+
10 12 1 0 0 0
|
| 100 |
+
12 21 1 0 0 0
|
| 101 |
+
12 20 2 0 0 0
|
| 102 |
+
21 30 1 0 0 0
|
| 103 |
+
21 22 1 0 0 0
|
| 104 |
+
22 37 1 0 0 0
|
| 105 |
+
37 43 2 0 0 0
|
| 106 |
+
37 38 1 0 0 0
|
| 107 |
+
38 39 1 0 0 0
|
| 108 |
+
39 40 1 0 0 0
|
| 109 |
+
40 42 1 0 0 0
|
| 110 |
+
40 41 2 0 0 0
|
| 111 |
+
30 31 1 0 0 0
|
| 112 |
+
31 36 4 0 0 0
|
| 113 |
+
31 32 4 0 0 0
|
| 114 |
+
32 33 4 0 0 0
|
| 115 |
+
33 34 4 0 0 0
|
| 116 |
+
34 35 4 0 0 0
|
| 117 |
+
35 36 4 0 0 0
|
| 118 |
+
11 14 2 0 0 0
|
| 119 |
+
11 13 1 0 0 0
|
| 120 |
+
13 15 1 0 0 0
|
| 121 |
+
15 16 1 0 0 0
|
| 122 |
+
16 17 1 0 0 0
|
| 123 |
+
17 18 1 0 0 0
|
| 124 |
+
18 19 1 0 0 0
|
| 125 |
+
9 23 1 0 0 0
|
| 126 |
+
23 24 1 0 0 0
|
| 127 |
+
24 26 2 0 0 0
|
| 128 |
+
24 25 1 0 0 0
|
| 129 |
+
2 44 1 0 0 0
|
| 130 |
+
3 45 1 0 0 0
|
| 131 |
+
5 46 1 0 0 0
|
| 132 |
+
7 47 1 0 0 0
|
| 133 |
+
7 48 1 0 0 0
|
| 134 |
+
8 49 1 0 0 0
|
| 135 |
+
10 50 1 0 0 0
|
| 136 |
+
13 51 1 0 0 0
|
| 137 |
+
15 52 1 0 0 0
|
| 138 |
+
15 53 1 0 0 0
|
| 139 |
+
16 54 1 0 0 0
|
| 140 |
+
16 55 1 0 0 0
|
| 141 |
+
17 56 1 0 0 0
|
| 142 |
+
17 57 1 0 0 0
|
| 143 |
+
18 58 1 0 0 0
|
| 144 |
+
18 59 1 0 0 0
|
| 145 |
+
19 60 1 0 0 0
|
| 146 |
+
19 61 1 0 0 0
|
| 147 |
+
19 62 1 0 0 0
|
| 148 |
+
21 63 1 0 0 0
|
| 149 |
+
22 64 1 0 0 0
|
| 150 |
+
23 65 1 0 0 0
|
| 151 |
+
23 66 1 0 0 0
|
| 152 |
+
25 67 1 0 0 0
|
| 153 |
+
29 68 1 0 0 0
|
| 154 |
+
30 69 1 0 0 0
|
| 155 |
+
30 70 1 0 0 0
|
| 156 |
+
32 71 1 0 0 0
|
| 157 |
+
33 72 1 0 0 0
|
| 158 |
+
34 73 1 0 0 0
|
| 159 |
+
35 74 1 0 0 0
|
| 160 |
+
36 75 1 0 0 0
|
| 161 |
+
38 76 1 0 0 0
|
| 162 |
+
38 77 1 0 0 0
|
| 163 |
+
39 78 1 0 0 0
|
| 164 |
+
39 79 1 0 0 0
|
| 165 |
+
42 80 1 0 0 0
|
| 166 |
+
M END
|
| 167 |
+
$$$$
|
1g7g/1g7g_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g7g/1g7g_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1p93/1p93_ligand.mol2
ADDED
|
@@ -0,0 +1,133 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1p93_ligand
|
| 7 |
+
57 60 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 45.3620 11.6490 1.4280 C.2 1 DEX -0.0937
|
| 14 |
+
2 C2 44.5080 11.6060 2.5580 C.2 1 DEX 0.0360
|
| 15 |
+
3 C3 43.2750 10.7160 2.5210 C.2 1 DEX 0.2468
|
| 16 |
+
4 C4 43.0340 9.8980 1.2260 C.2 1 DEX 0.0346
|
| 17 |
+
5 C5 43.8680 9.9340 0.1110 C.2 1 DEX -0.0755
|
| 18 |
+
6 C6 43.5710 9.0470 -1.2390 C.3 1 DEX -0.0268
|
| 19 |
+
7 C7 43.6360 9.9620 -2.5010 C.3 1 DEX -0.0384
|
| 20 |
+
8 C8 44.9910 10.8500 -2.6160 C.3 1 DEX -0.0131
|
| 21 |
+
9 C9 45.2330 11.7580 -1.3120 C.3 1 DEX 0.1042
|
| 22 |
+
10 C10 45.1930 10.8430 0.0490 C.3 1 DEX -0.0156
|
| 23 |
+
11 C11 46.5450 12.6900 -1.4270 C.3 1 DEX 0.0761
|
| 24 |
+
12 C12 46.5410 13.5010 -2.7560 C.3 1 DEX -0.0180
|
| 25 |
+
13 C13 46.2500 12.7010 -4.1270 C.3 1 DEX 0.0079
|
| 26 |
+
14 C14 44.9760 11.7950 -3.9210 C.3 1 DEX -0.0292
|
| 27 |
+
15 C15 44.8000 11.1280 -5.3530 C.3 1 DEX -0.0453
|
| 28 |
+
16 C16 44.8440 12.3550 -6.2390 C.3 1 DEX -0.0088
|
| 29 |
+
17 C17 45.7500 13.4130 -5.4670 C.3 1 DEX 0.1387
|
| 30 |
+
18 C18 47.6290 11.8760 -4.4420 C.3 1 DEX -0.0576
|
| 31 |
+
19 C19 46.4090 9.8030 0.0310 C.3 1 DEX -0.1015
|
| 32 |
+
20 C20 46.7980 14.1950 -6.3250 C.2 1 DEX 0.1842
|
| 33 |
+
21 C21 47.6820 15.2200 -5.6550 C.3 1 DEX 0.1213
|
| 34 |
+
22 C22 43.3910 12.8960 -6.5150 C.3 1 DEX -0.0608
|
| 35 |
+
23 F1 44.1630 12.5830 -1.1720 F 1 DEX -0.2564
|
| 36 |
+
24 O1 42.4370 10.6010 3.4880 O.2 1 DEX -0.2667
|
| 37 |
+
25 O2 47.7590 12.0980 -1.3080 O.3 1 DEX -0.3901
|
| 38 |
+
26 O3 45.0280 14.5770 -5.2180 O.3 1 DEX -0.3849
|
| 39 |
+
27 O4 46.8780 13.9440 -7.5680 O.2 1 DEX -0.3272
|
| 40 |
+
28 O5 48.5160 15.7820 -6.5820 O.3 1 DEX -0.3762
|
| 41 |
+
29 H1 46.2304 12.3018 1.5030 H 1 DEX 0.0522
|
| 42 |
+
30 H2 44.7315 12.2024 3.4414 H 1 DEX 0.1206
|
| 43 |
+
31 H3 42.1566 9.2542 1.1857 H 1 DEX 0.1051
|
| 44 |
+
32 H4 42.5701 8.5965 -1.1665 H 1 DEX 0.0436
|
| 45 |
+
33 H5 44.3258 8.2516 -1.3261 H 1 DEX 0.0436
|
| 46 |
+
34 H6 42.7764 10.6478 -2.4735 H 1 DEX 0.0293
|
| 47 |
+
35 H7 43.5667 9.3228 -3.3935 H 1 DEX 0.0293
|
| 48 |
+
36 H8 45.8371 10.1531 -2.7078 H 1 DEX 0.0322
|
| 49 |
+
37 H9 46.4709 13.4089 -0.5977 H 1 DEX 0.0610
|
| 50 |
+
38 H10 47.5299 13.9724 -2.8553 H 1 DEX 0.0295
|
| 51 |
+
39 H11 45.7709 14.2807 -2.6618 H 1 DEX 0.0295
|
| 52 |
+
40 H12 44.1139 12.4609 -3.7683 H 1 DEX 0.0308
|
| 53 |
+
41 H13 43.8390 10.5997 -5.4391 H 1 DEX 0.0270
|
| 54 |
+
42 H14 45.6220 10.4335 -5.5808 H 1 DEX 0.0270
|
| 55 |
+
43 H15 45.3123 12.1038 -7.2021 H 1 DEX 0.0311
|
| 56 |
+
44 H16 47.9792 11.3829 -3.5232 H 1 DEX 0.0234
|
| 57 |
+
45 H17 48.4001 12.5739 -4.8003 H 1 DEX 0.0234
|
| 58 |
+
46 H18 47.4340 11.1170 -5.2140 H 1 DEX 0.0234
|
| 59 |
+
47 H19 46.3809 9.1902 0.9441 H 1 DEX 0.0057
|
| 60 |
+
48 H20 47.3609 10.3525 -0.0126 H 1 DEX 0.0057
|
| 61 |
+
49 H21 46.3211 9.1513 -0.8508 H 1 DEX 0.0057
|
| 62 |
+
50 H22 48.2808 14.7315 -4.8722 H 1 DEX 0.0785
|
| 63 |
+
51 H23 47.0563 16.0035 -5.2027 H 1 DEX 0.0785
|
| 64 |
+
52 H24 42.8095 12.1294 -7.0481 H 1 DEX 0.0232
|
| 65 |
+
53 H25 43.4492 13.8059 -7.1304 H 1 DEX 0.0232
|
| 66 |
+
54 H26 42.8993 13.1305 -5.5594 H 1 DEX 0.0232
|
| 67 |
+
55 H27 48.4350 12.7652 -1.2902 H 1 DEX 0.2098
|
| 68 |
+
56 H28 44.7436 14.9543 -6.0422 H 1 DEX 0.2077
|
| 69 |
+
57 H29 49.0562 15.1049 -6.9721 H 1 DEX 0.2129
|
| 70 |
+
@<TRIPOS>BOND
|
| 71 |
+
1 1 2 2
|
| 72 |
+
2 1 10 1
|
| 73 |
+
3 2 3 1
|
| 74 |
+
4 3 4 1
|
| 75 |
+
5 3 24 2
|
| 76 |
+
6 4 5 2
|
| 77 |
+
7 5 6 1
|
| 78 |
+
8 5 10 1
|
| 79 |
+
9 6 7 1
|
| 80 |
+
10 7 8 1
|
| 81 |
+
11 8 9 1
|
| 82 |
+
12 8 14 1
|
| 83 |
+
13 9 10 1
|
| 84 |
+
14 9 11 1
|
| 85 |
+
15 9 23 1
|
| 86 |
+
16 10 19 1
|
| 87 |
+
17 11 12 1
|
| 88 |
+
18 11 25 1
|
| 89 |
+
19 12 13 1
|
| 90 |
+
20 13 14 1
|
| 91 |
+
21 13 17 1
|
| 92 |
+
22 13 18 1
|
| 93 |
+
23 14 15 1
|
| 94 |
+
24 15 16 1
|
| 95 |
+
25 16 17 1
|
| 96 |
+
26 16 22 1
|
| 97 |
+
27 17 20 1
|
| 98 |
+
28 17 26 1
|
| 99 |
+
29 20 21 1
|
| 100 |
+
30 20 27 2
|
| 101 |
+
31 21 28 1
|
| 102 |
+
32 1 29 1
|
| 103 |
+
33 2 30 1
|
| 104 |
+
34 4 31 1
|
| 105 |
+
35 6 32 1
|
| 106 |
+
36 6 33 1
|
| 107 |
+
37 7 34 1
|
| 108 |
+
38 7 35 1
|
| 109 |
+
39 8 36 1
|
| 110 |
+
40 11 37 1
|
| 111 |
+
41 12 38 1
|
| 112 |
+
42 12 39 1
|
| 113 |
+
43 14 40 1
|
| 114 |
+
44 15 41 1
|
| 115 |
+
45 15 42 1
|
| 116 |
+
46 16 43 1
|
| 117 |
+
47 18 44 1
|
| 118 |
+
48 18 45 1
|
| 119 |
+
49 18 46 1
|
| 120 |
+
50 19 47 1
|
| 121 |
+
51 19 48 1
|
| 122 |
+
52 19 49 1
|
| 123 |
+
53 21 50 1
|
| 124 |
+
54 21 51 1
|
| 125 |
+
55 22 52 1
|
| 126 |
+
56 22 53 1
|
| 127 |
+
57 22 54 1
|
| 128 |
+
58 25 55 1
|
| 129 |
+
59 26 56 1
|
| 130 |
+
60 28 57 1
|
| 131 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 132 |
+
1 DEX 1
|
| 133 |
+
|
1p93/1p93_ligand.sdf
ADDED
|
@@ -0,0 +1,123 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1p93_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
57 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
45.3620 11.6490 1.4280 C 0 0 0 0 0
|
| 6 |
+
44.5080 11.6060 2.5580 C 0 0 0 0 0
|
| 7 |
+
43.2750 10.7160 2.5210 C 0 0 0 0 0
|
| 8 |
+
43.0340 9.8980 1.2260 C 0 0 0 0 0
|
| 9 |
+
43.8680 9.9340 0.1110 C 0 0 0 0 0
|
| 10 |
+
43.5710 9.0470 -1.2390 C 0 0 0 0 0
|
| 11 |
+
43.6360 9.9620 -2.5010 C 0 0 0 0 0
|
| 12 |
+
44.9910 10.8500 -2.6160 C 0 0 0 0 0
|
| 13 |
+
45.2330 11.7580 -1.3120 C 0 0 0 0 0
|
| 14 |
+
45.1930 10.8430 0.0490 C 0 0 0 0 0
|
| 15 |
+
46.5450 12.6900 -1.4270 C 0 0 0 0 0
|
| 16 |
+
46.5410 13.5010 -2.7560 C 0 0 0 0 0
|
| 17 |
+
46.2500 12.7010 -4.1270 C 0 0 0 0 0
|
| 18 |
+
44.9760 11.7950 -3.9210 C 0 0 0 0 0
|
| 19 |
+
44.8000 11.1280 -5.3530 C 0 0 0 0 0
|
| 20 |
+
44.8440 12.3550 -6.2390 C 0 0 0 0 0
|
| 21 |
+
45.7500 13.4130 -5.4670 C 0 0 0 0 0
|
| 22 |
+
47.6290 11.8760 -4.4420 C 0 0 0 0 0
|
| 23 |
+
46.4090 9.8030 0.0310 C 0 0 0 0 0
|
| 24 |
+
46.7980 14.1950 -6.3250 C 0 0 0 0 0
|
| 25 |
+
47.6820 15.2200 -5.6550 C 0 0 0 0 0
|
| 26 |
+
43.3910 12.8960 -6.5150 C 0 0 0 0 0
|
| 27 |
+
44.1630 12.5830 -1.1720 F 0 0 0 0 0
|
| 28 |
+
42.4370 10.6010 3.4880 O 0 0 0 0 0
|
| 29 |
+
47.7590 12.0980 -1.3080 O 0 0 0 0 0
|
| 30 |
+
45.0280 14.5770 -5.2180 O 0 0 0 0 0
|
| 31 |
+
46.8780 13.9440 -7.5680 O 0 0 0 0 0
|
| 32 |
+
48.5160 15.7820 -6.5820 O 0 0 0 0 0
|
| 33 |
+
46.2312 12.3024 1.5031 H 0 0 0 0 0
|
| 34 |
+
44.7317 12.2029 3.4422 H 0 0 0 0 0
|
| 35 |
+
42.1558 9.2536 1.1856 H 0 0 0 0 0
|
| 36 |
+
42.5775 8.6044 -1.1668 H 0 0 0 0 0
|
| 37 |
+
44.3219 8.2617 -1.3254 H 0 0 0 0 0
|
| 38 |
+
42.8010 10.6594 -2.4341 H 0 0 0 0 0
|
| 39 |
+
43.6070 9.3079 -3.3724 H 0 0 0 0 0
|
| 40 |
+
45.8098 10.1356 -2.7013 H 0 0 0 0 0
|
| 41 |
+
46.4436 13.3185 -0.5422 H 0 0 0 0 0
|
| 42 |
+
47.5522 13.8948 -2.8588 H 0 0 0 0 0
|
| 43 |
+
45.7236 14.2153 -2.6577 H 0 0 0 0 0
|
| 44 |
+
44.0774 12.3438 -3.6391 H 0 0 0 0 0
|
| 45 |
+
43.8914 10.5353 -5.4589 H 0 0 0 0 0
|
| 46 |
+
45.5562 10.3800 -5.5912 H 0 0 0 0 0
|
| 47 |
+
45.2642 12.1382 -7.2211 H 0 0 0 0 0
|
| 48 |
+
48.4540 12.5794 -4.5549 H 0 0 0 0 0
|
| 49 |
+
47.8403 11.1956 -3.6171 H 0 0 0 0 0
|
| 50 |
+
47.5074 11.3058 -5.3630 H 0 0 0 0 0
|
| 51 |
+
46.3208 9.1579 -0.8432 H 0 0 0 0 0
|
| 52 |
+
47.3516 10.3487 -0.0122 H 0 0 0 0 0
|
| 53 |
+
46.3801 9.1964 0.9362 H 0 0 0 0 0
|
| 54 |
+
48.2758 14.7353 -4.8800 H 0 0 0 0 0
|
| 55 |
+
47.0616 15.9966 -5.2077 H 0 0 0 0 0
|
| 56 |
+
42.8052 12.1229 -7.0123 H 0 0 0 0 0
|
| 57 |
+
42.9175 13.1607 -5.5695 H 0 0 0 0 0
|
| 58 |
+
43.4481 13.7775 -7.1535 H 0 0 0 0 0
|
| 59 |
+
48.4473 12.7615 -1.3954 H 0 0 0 0 0
|
| 60 |
+
44.7514 14.9651 -6.0514 H 0 0 0 0 0
|
| 61 |
+
49.0766 16.4329 -6.1535 H 0 0 0 0 0
|
| 62 |
+
1 2 2 0 0 0
|
| 63 |
+
1 10 1 0 0 0
|
| 64 |
+
2 3 1 0 0 0
|
| 65 |
+
3 4 1 0 0 0
|
| 66 |
+
3 24 2 0 0 0
|
| 67 |
+
4 5 2 0 0 0
|
| 68 |
+
5 6 1 0 0 0
|
| 69 |
+
5 10 1 0 0 0
|
| 70 |
+
6 7 1 0 0 0
|
| 71 |
+
7 8 1 0 0 0
|
| 72 |
+
8 9 1 0 0 0
|
| 73 |
+
8 14 1 0 0 0
|
| 74 |
+
9 10 1 0 0 0
|
| 75 |
+
9 11 1 0 0 0
|
| 76 |
+
9 23 1 0 0 0
|
| 77 |
+
10 19 1 0 0 0
|
| 78 |
+
11 12 1 0 0 0
|
| 79 |
+
11 25 1 0 0 0
|
| 80 |
+
12 13 1 0 0 0
|
| 81 |
+
13 14 1 0 0 0
|
| 82 |
+
13 17 1 0 0 0
|
| 83 |
+
13 18 1 0 0 0
|
| 84 |
+
14 15 1 0 0 0
|
| 85 |
+
15 16 1 0 0 0
|
| 86 |
+
16 17 1 0 0 0
|
| 87 |
+
16 22 1 0 0 0
|
| 88 |
+
17 20 1 0 0 0
|
| 89 |
+
17 26 1 0 0 0
|
| 90 |
+
20 21 1 0 0 0
|
| 91 |
+
20 27 2 0 0 0
|
| 92 |
+
21 28 1 0 0 0
|
| 93 |
+
1 29 1 0 0 0
|
| 94 |
+
2 30 1 0 0 0
|
| 95 |
+
4 31 1 0 0 0
|
| 96 |
+
6 32 1 0 0 0
|
| 97 |
+
6 33 1 0 0 0
|
| 98 |
+
7 34 1 0 0 0
|
| 99 |
+
7 35 1 0 0 0
|
| 100 |
+
8 36 1 0 0 0
|
| 101 |
+
11 37 1 0 0 0
|
| 102 |
+
12 38 1 0 0 0
|
| 103 |
+
12 39 1 0 0 0
|
| 104 |
+
14 40 1 0 0 0
|
| 105 |
+
15 41 1 0 0 0
|
| 106 |
+
15 42 1 0 0 0
|
| 107 |
+
16 43 1 0 0 0
|
| 108 |
+
18 44 1 0 0 0
|
| 109 |
+
18 45 1 0 0 0
|
| 110 |
+
18 46 1 0 0 0
|
| 111 |
+
19 47 1 0 0 0
|
| 112 |
+
19 48 1 0 0 0
|
| 113 |
+
19 49 1 0 0 0
|
| 114 |
+
21 50 1 0 0 0
|
| 115 |
+
21 51 1 0 0 0
|
| 116 |
+
22 52 1 0 0 0
|
| 117 |
+
22 53 1 0 0 0
|
| 118 |
+
22 54 1 0 0 0
|
| 119 |
+
25 55 1 0 0 0
|
| 120 |
+
26 56 1 0 0 0
|
| 121 |
+
28 57 1 0 0 0
|
| 122 |
+
M END
|
| 123 |
+
$$$$
|
1p93/1p93_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1p93/1p93_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ppw/1ppw_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ppw/1ppw_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pro/1pro_ligand.mol2
ADDED
|
@@ -0,0 +1,182 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1pro_ligand
|
| 7 |
+
81 85 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -8.6090 17.4790 26.9670 N.4 1 A88 0.3852
|
| 14 |
+
2 N2 -8.6350 16.0340 26.7950 N.am 1 A88 -0.2122
|
| 15 |
+
3 C3 -8.8340 15.1390 27.7930 C.2 1 A88 0.3038
|
| 16 |
+
4 O3 -8.1960 14.0580 27.7490 O.2 1 A88 -0.3969
|
| 17 |
+
5 N4 -9.7380 15.5000 28.7370 N.am 1 A88 -0.2386
|
| 18 |
+
6 C5 -10.7830 16.4110 28.6900 C.3 1 A88 0.0877
|
| 19 |
+
7 C6 -10.5070 17.9430 28.3120 C.3 1 A88 0.1203
|
| 20 |
+
8 O6 -11.7120 18.5780 28.6250 O.3 1 A88 -0.3841
|
| 21 |
+
9 C7 -9.9550 18.2170 26.9280 C.3 1 A88 0.0235
|
| 22 |
+
10 C8 -7.5970 18.0110 27.9810 C.3 1 A88 0.0271
|
| 23 |
+
11 C9 -6.2610 18.0140 27.2600 C.ar 1 A88 0.0022
|
| 24 |
+
12 C10 -5.9990 18.9990 26.2900 C.ar 1 A88 -0.0553
|
| 25 |
+
13 C11 -4.7980 18.9680 25.5870 C.ar 1 A88 -0.0684
|
| 26 |
+
14 C12 -3.8660 17.9650 25.8660 C.ar 1 A88 -0.0687
|
| 27 |
+
15 C13 -4.1400 16.9950 26.8340 C.ar 1 A88 -0.0684
|
| 28 |
+
16 C14 -5.3300 17.0100 27.5410 C.ar 1 A88 -0.0553
|
| 29 |
+
17 C15 -11.8350 15.7240 27.7790 C.3 1 A88 0.0068
|
| 30 |
+
18 C16 -12.5130 14.5110 28.4400 C.ar 1 A88 -0.0408
|
| 31 |
+
19 C17 -13.5150 14.6890 29.4100 C.ar 1 A88 -0.0603
|
| 32 |
+
20 C18 -14.1260 13.5700 29.9890 C.ar 1 A88 -0.0686
|
| 33 |
+
21 C19 -13.7420 12.2830 29.6090 C.ar 1 A88 -0.0687
|
| 34 |
+
22 C20 -12.7480 12.1180 28.6470 C.ar 1 A88 -0.0686
|
| 35 |
+
23 C21 -12.1290 13.2200 28.0570 C.ar 1 A88 -0.0603
|
| 36 |
+
24 C22 -9.5080 14.6890 30.0310 C.3 1 A88 0.0613
|
| 37 |
+
25 C23 -9.7610 15.3130 31.3930 C.ar 1 A88 -0.0407
|
| 38 |
+
26 C24 -10.8880 14.9570 32.1220 C.ar 1 A88 -0.0379
|
| 39 |
+
27 C25 -11.1060 15.5500 33.3650 C.ar 1 A88 0.1130
|
| 40 |
+
28 C26 -10.1860 16.4640 33.8690 C.ar 1 A88 0.1091
|
| 41 |
+
29 C27 -9.0600 16.8300 33.1410 C.ar 1 A88 -0.0481
|
| 42 |
+
30 C28 -8.8540 16.2530 31.8950 C.ar 1 A88 -0.0782
|
| 43 |
+
31 O29 -10.3860 17.0270 35.0700 O.3 1 A88 -0.3414
|
| 44 |
+
32 O30 -12.3300 15.2890 33.9950 O.3 1 A88 -0.3266
|
| 45 |
+
33 C31 -13.2190 14.1460 33.8460 C.3 1 A88 0.0568
|
| 46 |
+
34 C32 -7.9030 15.5780 25.5260 C.3 1 A88 0.0996
|
| 47 |
+
35 C33 -8.3250 16.1260 24.1900 C.ar 1 A88 -0.0359
|
| 48 |
+
36 C34 -9.6010 15.8450 23.6790 C.ar 1 A88 -0.0781
|
| 49 |
+
37 C35 -9.9640 16.3570 22.4350 C.ar 1 A88 -0.0481
|
| 50 |
+
38 C36 -9.0500 17.1410 21.7250 C.ar 1 A88 0.1091
|
| 51 |
+
39 C37 -7.7900 17.4080 22.2460 C.ar 1 A88 0.1130
|
| 52 |
+
40 C38 -7.4230 16.8970 23.4700 C.ar 1 A88 -0.0378
|
| 53 |
+
41 O39 -9.6420 17.4790 20.5660 O.3 1 A88 -0.3414
|
| 54 |
+
42 O40 -6.9770 18.2840 21.5320 O.3 1 A88 -0.3266
|
| 55 |
+
43 C41 -6.2750 19.3230 22.2660 C.3 1 A88 0.0568
|
| 56 |
+
44 H1 -8.1967 17.7733 26.0956 H 1 A88 0.2325
|
| 57 |
+
45 H2 -11.2002 16.4518 29.7070 H 1 A88 0.0608
|
| 58 |
+
46 H3 -9.7413 18.3209 29.0055 H 1 A88 0.0672
|
| 59 |
+
47 H4 -11.5971 19.5193 28.5667 H 1 A88 0.2101
|
| 60 |
+
48 H5 -10.6127 17.8071 26.1474 H 1 A88 0.0849
|
| 61 |
+
49 H6 -9.8147 19.2950 26.7603 H 1 A88 0.0849
|
| 62 |
+
50 H7 -7.5559 17.3551 28.8631 H 1 A88 0.0988
|
| 63 |
+
51 H8 -7.8667 19.0304 28.2943 H 1 A88 0.0988
|
| 64 |
+
52 H9 -6.7275 19.7768 26.0915 H 1 A88 0.0558
|
| 65 |
+
53 H10 -4.5877 19.7150 24.8301 H 1 A88 0.0599
|
| 66 |
+
54 H11 -2.9250 17.9391 25.3285 H 1 A88 0.0559
|
| 67 |
+
55 H12 -3.4098 16.2193 27.0342 H 1 A88 0.0599
|
| 68 |
+
56 H13 -5.5353 16.2597 28.2959 H 1 A88 0.0558
|
| 69 |
+
57 H14 -11.3337 15.3859 26.8601 H 1 A88 0.0449
|
| 70 |
+
58 H15 -12.6105 16.4612 27.5237 H 1 A88 0.0449
|
| 71 |
+
59 H16 -13.8131 15.6876 29.7082 H 1 A88 0.0557
|
| 72 |
+
60 H17 -14.9005 13.7038 30.7355 H 1 A88 0.0599
|
| 73 |
+
61 H18 -14.2142 11.4175 30.0595 H 1 A88 0.0559
|
| 74 |
+
62 H19 -12.4511 11.1179 28.3525 H 1 A88 0.0599
|
| 75 |
+
63 H20 -11.3576 13.0783 27.3087 H 1 A88 0.0557
|
| 76 |
+
64 H21 -8.4543 14.3735 30.0209 H 1 A88 0.0660
|
| 77 |
+
65 H22 -10.1567 13.8031 29.9660 H 1 A88 0.0660
|
| 78 |
+
66 H23 -11.5884 14.2283 31.7302 H 1 A88 0.0451
|
| 79 |
+
67 H24 -8.3560 17.5522 33.5384 H 1 A88 0.0492
|
| 80 |
+
68 H25 -7.9863 16.5321 31.3082 H 1 A88 0.0437
|
| 81 |
+
69 H26 -9.6708 17.6218 35.2627 H 1 A88 0.2420
|
| 82 |
+
70 H27 -14.0952 14.2755 34.4983 H 1 A88 0.0573
|
| 83 |
+
71 H28 -12.6848 13.2267 34.1279 H 1 A88 0.0573
|
| 84 |
+
72 H29 -13.5489 14.0720 32.7993 H 1 A88 0.0573
|
| 85 |
+
73 H30 -8.0087 14.4845 25.4711 H 1 A88 0.0712
|
| 86 |
+
74 H31 -6.8422 15.8377 25.6577 H 1 A88 0.0712
|
| 87 |
+
75 H32 -10.2966 15.2365 24.2455 H 1 A88 0.0437
|
| 88 |
+
76 H33 -10.9446 16.1496 22.0222 H 1 A88 0.0492
|
| 89 |
+
77 H34 -6.4351 17.0955 23.8695 H 1 A88 0.0451
|
| 90 |
+
78 H35 -10.4357 17.9684 20.7480 H 1 A88 0.2420
|
| 91 |
+
79 H36 -5.6795 19.9277 21.5662 H 1 A88 0.0573
|
| 92 |
+
80 H37 -5.6091 18.8606 23.0095 H 1 A88 0.0573
|
| 93 |
+
81 H38 -7.0049 19.9673 22.7779 H 1 A88 0.0573
|
| 94 |
+
@<TRIPOS>BOND
|
| 95 |
+
1 1 10 1
|
| 96 |
+
2 1 9 1
|
| 97 |
+
3 1 2 1
|
| 98 |
+
4 2 34 1
|
| 99 |
+
5 2 3 am
|
| 100 |
+
6 3 5 am
|
| 101 |
+
7 3 4 2
|
| 102 |
+
8 5 24 1
|
| 103 |
+
9 5 6 1
|
| 104 |
+
10 6 17 1
|
| 105 |
+
11 6 7 1
|
| 106 |
+
12 7 9 1
|
| 107 |
+
13 7 8 1
|
| 108 |
+
14 17 18 1
|
| 109 |
+
15 18 23 ar
|
| 110 |
+
16 18 19 ar
|
| 111 |
+
17 19 20 ar
|
| 112 |
+
18 20 21 ar
|
| 113 |
+
19 21 22 ar
|
| 114 |
+
20 22 23 ar
|
| 115 |
+
21 24 25 1
|
| 116 |
+
22 25 30 ar
|
| 117 |
+
23 25 26 ar
|
| 118 |
+
24 26 27 ar
|
| 119 |
+
25 27 32 1
|
| 120 |
+
26 27 28 ar
|
| 121 |
+
27 28 31 1
|
| 122 |
+
28 28 29 ar
|
| 123 |
+
29 29 30 ar
|
| 124 |
+
30 32 33 1
|
| 125 |
+
31 34 35 1
|
| 126 |
+
32 35 40 ar
|
| 127 |
+
33 35 36 ar
|
| 128 |
+
34 36 37 ar
|
| 129 |
+
35 37 38 ar
|
| 130 |
+
36 38 41 1
|
| 131 |
+
37 38 39 ar
|
| 132 |
+
38 39 42 1
|
| 133 |
+
39 39 40 ar
|
| 134 |
+
40 42 43 1
|
| 135 |
+
41 10 11 1
|
| 136 |
+
42 11 16 ar
|
| 137 |
+
43 11 12 ar
|
| 138 |
+
44 12 13 ar
|
| 139 |
+
45 13 14 ar
|
| 140 |
+
46 14 15 ar
|
| 141 |
+
47 15 16 ar
|
| 142 |
+
48 1 44 1
|
| 143 |
+
49 6 45 1
|
| 144 |
+
50 7 46 1
|
| 145 |
+
51 8 47 1
|
| 146 |
+
52 9 48 1
|
| 147 |
+
53 9 49 1
|
| 148 |
+
54 10 50 1
|
| 149 |
+
55 10 51 1
|
| 150 |
+
56 12 52 1
|
| 151 |
+
57 13 53 1
|
| 152 |
+
58 14 54 1
|
| 153 |
+
59 15 55 1
|
| 154 |
+
60 16 56 1
|
| 155 |
+
61 17 57 1
|
| 156 |
+
62 17 58 1
|
| 157 |
+
63 19 59 1
|
| 158 |
+
64 20 60 1
|
| 159 |
+
65 21 61 1
|
| 160 |
+
66 22 62 1
|
| 161 |
+
67 23 63 1
|
| 162 |
+
68 24 64 1
|
| 163 |
+
69 24 65 1
|
| 164 |
+
70 26 66 1
|
| 165 |
+
71 29 67 1
|
| 166 |
+
72 30 68 1
|
| 167 |
+
73 31 69 1
|
| 168 |
+
74 33 70 1
|
| 169 |
+
75 33 71 1
|
| 170 |
+
76 33 72 1
|
| 171 |
+
77 34 73 1
|
| 172 |
+
78 34 74 1
|
| 173 |
+
79 36 75 1
|
| 174 |
+
80 37 76 1
|
| 175 |
+
81 40 77 1
|
| 176 |
+
82 41 78 1
|
| 177 |
+
83 43 79 1
|
| 178 |
+
84 43 80 1
|
| 179 |
+
85 43 81 1
|
| 180 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 181 |
+
1 A88 1
|
| 182 |
+
|
1pro/1pro_ligand.sdf
ADDED
|
@@ -0,0 +1,172 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1pro_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
81 85 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.6090 17.4790 26.9670 N 0 3 0 0 0
|
| 6 |
+
-8.6350 16.0340 26.7950 N 0 0 0 0 0
|
| 7 |
+
-8.8340 15.1390 27.7930 C 0 0 0 0 0
|
| 8 |
+
-8.1960 14.0580 27.7490 O 0 0 0 0 0
|
| 9 |
+
-9.7380 15.5000 28.7370 N 0 0 0 0 0
|
| 10 |
+
-10.7830 16.4110 28.6900 C 0 0 0 0 0
|
| 11 |
+
-10.5070 17.9430 28.3120 C 0 0 0 0 0
|
| 12 |
+
-11.7120 18.5780 28.6250 O 0 0 0 0 0
|
| 13 |
+
-9.9550 18.2170 26.9280 C 0 0 0 0 0
|
| 14 |
+
-7.5970 18.0110 27.9810 C 0 0 0 0 0
|
| 15 |
+
-6.2610 18.0140 27.2600 C 0 0 0 0 0
|
| 16 |
+
-5.9990 18.9990 26.2900 C 0 0 0 0 0
|
| 17 |
+
-4.7980 18.9680 25.5870 C 0 0 0 0 0
|
| 18 |
+
-3.8660 17.9650 25.8660 C 0 0 0 0 0
|
| 19 |
+
-4.1400 16.9950 26.8340 C 0 0 0 0 0
|
| 20 |
+
-5.3300 17.0100 27.5410 C 0 0 0 0 0
|
| 21 |
+
-11.8350 15.7240 27.7790 C 0 0 0 0 0
|
| 22 |
+
-12.5130 14.5110 28.4400 C 0 0 0 0 0
|
| 23 |
+
-13.5150 14.6890 29.4100 C 0 0 0 0 0
|
| 24 |
+
-14.1260 13.5700 29.9890 C 0 0 0 0 0
|
| 25 |
+
-13.7420 12.2830 29.6090 C 0 0 0 0 0
|
| 26 |
+
-12.7480 12.1180 28.6470 C 0 0 0 0 0
|
| 27 |
+
-12.1290 13.2200 28.0570 C 0 0 0 0 0
|
| 28 |
+
-9.5080 14.6890 30.0310 C 0 0 0 0 0
|
| 29 |
+
-9.7610 15.3130 31.3930 C 0 0 0 0 0
|
| 30 |
+
-10.8880 14.9570 32.1220 C 0 0 0 0 0
|
| 31 |
+
-11.1060 15.5500 33.3650 C 0 0 0 0 0
|
| 32 |
+
-10.1860 16.4640 33.8690 C 0 0 0 0 0
|
| 33 |
+
-9.0600 16.8300 33.1410 C 0 0 0 0 0
|
| 34 |
+
-8.8540 16.2530 31.8950 C 0 0 0 0 0
|
| 35 |
+
-10.3860 17.0270 35.0700 O 0 0 0 0 0
|
| 36 |
+
-12.3300 15.2890 33.9950 O 0 0 0 0 0
|
| 37 |
+
-13.2190 14.1460 33.8460 C 0 0 0 0 0
|
| 38 |
+
-7.9030 15.5780 25.5260 C 0 0 0 0 0
|
| 39 |
+
-8.3250 16.1260 24.1900 C 0 0 0 0 0
|
| 40 |
+
-9.6010 15.8450 23.6790 C 0 0 0 0 0
|
| 41 |
+
-9.9640 16.3570 22.4350 C 0 0 0 0 0
|
| 42 |
+
-9.0500 17.1410 21.7250 C 0 0 0 0 0
|
| 43 |
+
-7.7900 17.4080 22.2460 C 0 0 0 0 0
|
| 44 |
+
-7.4230 16.8970 23.4700 C 0 0 0 0 0
|
| 45 |
+
-9.6420 17.4790 20.5660 O 0 0 0 0 0
|
| 46 |
+
-6.9770 18.2840 21.5320 O 0 0 0 0 0
|
| 47 |
+
-6.2750 19.3230 22.2660 C 0 0 0 0 0
|
| 48 |
+
-8.2093 17.7614 26.0721 H 0 0 0 0 0
|
| 49 |
+
-11.1048 16.5968 29.7147 H 0 0 0 0 0
|
| 50 |
+
-9.6680 18.3451 28.8799 H 0 0 0 0 0
|
| 51 |
+
-11.9748 18.3412 29.5175 H 0 0 0 0 0
|
| 52 |
+
-10.6107 17.8754 26.1271 H 0 0 0 0 0
|
| 53 |
+
-9.8576 19.2796 26.7055 H 0 0 0 0 0
|
| 54 |
+
-7.5655 17.3901 28.8763 H 0 0 0 0 0
|
| 55 |
+
-7.8659 19.0092 28.3266 H 0 0 0 0 0
|
| 56 |
+
-6.7316 19.7811 26.0904 H 0 0 0 0 0
|
| 57 |
+
-4.5865 19.7191 24.8260 H 0 0 0 0 0
|
| 58 |
+
-2.9198 17.9390 25.3255 H 0 0 0 0 0
|
| 59 |
+
-3.4057 16.2150 27.0353 H 0 0 0 0 0
|
| 60 |
+
-5.5365 16.2555 28.3001 H 0 0 0 0 0
|
| 61 |
+
-11.3171 15.3673 26.8887 H 0 0 0 0 0
|
| 62 |
+
-12.6115 16.4574 27.5613 H 0 0 0 0 0
|
| 63 |
+
-13.8148 15.6932 29.7099 H 0 0 0 0 0
|
| 64 |
+
-14.9048 13.7046 30.7396 H 0 0 0 0 0
|
| 65 |
+
-14.2168 11.4127 30.0620 H 0 0 0 0 0
|
| 66 |
+
-12.4494 11.1124 28.3508 H 0 0 0 0 0
|
| 67 |
+
-11.3533 13.0775 27.3046 H 0 0 0 0 0
|
| 68 |
+
-8.4383 14.4798 30.0280 H 0 0 0 0 0
|
| 69 |
+
-10.2339 13.8782 29.9701 H 0 0 0 0 0
|
| 70 |
+
-11.5923 14.2243 31.7281 H 0 0 0 0 0
|
| 71 |
+
-8.3521 17.5562 33.5406 H 0 0 0 0 0
|
| 72 |
+
-7.9815 16.5336 31.3050 H 0 0 0 0 0
|
| 73 |
+
-9.6633 17.6281 35.2647 H 0 0 0 0 0
|
| 74 |
+
-13.5451 14.0738 32.8084 H 0 0 0 0 0
|
| 75 |
+
-12.6885 13.2358 34.1256 H 0 0 0 0 0
|
| 76 |
+
-14.0868 14.2755 34.4928 H 0 0 0 0 0
|
| 77 |
+
-8.1016 14.5082 25.4614 H 0 0 0 0 0
|
| 78 |
+
-6.8787 15.9268 25.6570 H 0 0 0 0 0
|
| 79 |
+
-10.3004 15.2331 24.2487 H 0 0 0 0 0
|
| 80 |
+
-10.9501 16.1485 22.0199 H 0 0 0 0 0
|
| 81 |
+
-6.4296 17.0966 23.8717 H 0 0 0 0 0
|
| 82 |
+
-9.0424 18.0207 20.0478 H 0 0 0 0 0
|
| 83 |
+
-6.9993 19.9607 22.7728 H 0 0 0 0 0
|
| 84 |
+
-5.6156 18.8636 23.0023 H 0 0 0 0 0
|
| 85 |
+
-5.6853 19.9214 21.5716 H 0 0 0 0 0
|
| 86 |
+
1 10 1 0 0 0
|
| 87 |
+
1 9 1 0 0 0
|
| 88 |
+
1 2 1 0 0 0
|
| 89 |
+
2 34 1 0 0 0
|
| 90 |
+
2 3 1 0 0 0
|
| 91 |
+
3 5 1 0 0 0
|
| 92 |
+
3 4 2 0 0 0
|
| 93 |
+
5 24 1 0 0 0
|
| 94 |
+
5 6 1 0 0 0
|
| 95 |
+
6 17 1 0 0 0
|
| 96 |
+
6 7 1 0 0 0
|
| 97 |
+
7 9 1 0 0 0
|
| 98 |
+
7 8 1 0 0 0
|
| 99 |
+
17 18 1 0 0 0
|
| 100 |
+
18 23 4 0 0 0
|
| 101 |
+
18 19 4 0 0 0
|
| 102 |
+
19 20 4 0 0 0
|
| 103 |
+
20 21 4 0 0 0
|
| 104 |
+
21 22 4 0 0 0
|
| 105 |
+
22 23 4 0 0 0
|
| 106 |
+
24 25 1 0 0 0
|
| 107 |
+
25 30 4 0 0 0
|
| 108 |
+
25 26 4 0 0 0
|
| 109 |
+
26 27 4 0 0 0
|
| 110 |
+
27 32 1 0 0 0
|
| 111 |
+
27 28 4 0 0 0
|
| 112 |
+
28 31 1 0 0 0
|
| 113 |
+
28 29 4 0 0 0
|
| 114 |
+
29 30 4 0 0 0
|
| 115 |
+
32 33 1 0 0 0
|
| 116 |
+
34 35 1 0 0 0
|
| 117 |
+
35 40 4 0 0 0
|
| 118 |
+
35 36 4 0 0 0
|
| 119 |
+
36 37 4 0 0 0
|
| 120 |
+
37 38 4 0 0 0
|
| 121 |
+
38 41 1 0 0 0
|
| 122 |
+
38 39 4 0 0 0
|
| 123 |
+
39 42 1 0 0 0
|
| 124 |
+
39 40 4 0 0 0
|
| 125 |
+
42 43 1 0 0 0
|
| 126 |
+
10 11 1 0 0 0
|
| 127 |
+
11 16 4 0 0 0
|
| 128 |
+
11 12 4 0 0 0
|
| 129 |
+
12 13 4 0 0 0
|
| 130 |
+
13 14 4 0 0 0
|
| 131 |
+
14 15 4 0 0 0
|
| 132 |
+
15 16 4 0 0 0
|
| 133 |
+
1 44 1 0 0 0
|
| 134 |
+
6 45 1 0 0 0
|
| 135 |
+
7 46 1 0 0 0
|
| 136 |
+
8 47 1 0 0 0
|
| 137 |
+
9 48 1 0 0 0
|
| 138 |
+
9 49 1 0 0 0
|
| 139 |
+
10 50 1 0 0 0
|
| 140 |
+
10 51 1 0 0 0
|
| 141 |
+
12 52 1 0 0 0
|
| 142 |
+
13 53 1 0 0 0
|
| 143 |
+
14 54 1 0 0 0
|
| 144 |
+
15 55 1 0 0 0
|
| 145 |
+
16 56 1 0 0 0
|
| 146 |
+
17 57 1 0 0 0
|
| 147 |
+
17 58 1 0 0 0
|
| 148 |
+
19 59 1 0 0 0
|
| 149 |
+
20 60 1 0 0 0
|
| 150 |
+
21 61 1 0 0 0
|
| 151 |
+
22 62 1 0 0 0
|
| 152 |
+
23 63 1 0 0 0
|
| 153 |
+
24 64 1 0 0 0
|
| 154 |
+
24 65 1 0 0 0
|
| 155 |
+
26 66 1 0 0 0
|
| 156 |
+
29 67 1 0 0 0
|
| 157 |
+
30 68 1 0 0 0
|
| 158 |
+
31 69 1 0 0 0
|
| 159 |
+
33 70 1 0 0 0
|
| 160 |
+
33 71 1 0 0 0
|
| 161 |
+
33 72 1 0 0 0
|
| 162 |
+
34 73 1 0 0 0
|
| 163 |
+
34 74 1 0 0 0
|
| 164 |
+
36 75 1 0 0 0
|
| 165 |
+
37 76 1 0 0 0
|
| 166 |
+
40 77 1 0 0 0
|
| 167 |
+
41 78 1 0 0 0
|
| 168 |
+
43 79 1 0 0 0
|
| 169 |
+
43 80 1 0 0 0
|
| 170 |
+
43 81 1 0 0 0
|
| 171 |
+
M END
|
| 172 |
+
$$$$
|
1pro/1pro_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pro/1pro_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pzi/1pzi_ligand.mol2
ADDED
|
@@ -0,0 +1,97 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1pzi_ligand
|
| 7 |
+
40 41 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C13 53.1120 23.4760 33.0890 C.3 1 1DM 0.0769
|
| 14 |
+
2 O17 53.6590 24.0000 34.0510 O.3 1 1DM -0.3826
|
| 15 |
+
3 C11 52.7570 21.9970 33.1180 C.ar 1 1DM -0.0186
|
| 16 |
+
4 C12 53.0540 21.1930 34.2190 C.ar 1 1DM -0.0244
|
| 17 |
+
5 C10 52.1330 21.4610 32.0080 C.ar 1 1DM -0.0265
|
| 18 |
+
6 C9 51.7910 20.1200 31.9920 C.ar 1 1DM 0.1848
|
| 19 |
+
7 N14 51.1680 19.6300 30.9150 N.2 1 1DM 0.3106
|
| 20 |
+
8 O15 51.0000 20.3680 29.9400 O.2 1 1DM 0.1781
|
| 21 |
+
9 O16 50.7550 18.4660 30.9130 O.2 1 1DM 0.1781
|
| 22 |
+
10 C8 52.0840 19.3170 33.0890 C.ar 1 1DM 0.0026
|
| 23 |
+
11 C7 52.7110 19.8410 34.2130 C.ar 1 1DM 0.0958
|
| 24 |
+
12 O1 52.9960 19.0290 35.2800 O.3 1 1DM -0.2856
|
| 25 |
+
13 C1 51.9690 18.9770 36.2850 C.3 1 1DM 0.2095
|
| 26 |
+
14 O5 50.7470 18.3950 35.7900 O.3 1 1DM -0.3369
|
| 27 |
+
15 C5 50.9300 17.0310 35.3950 C.3 1 1DM 0.1134
|
| 28 |
+
16 C6 49.6080 16.5440 34.8000 C.3 1 1DM 0.0730
|
| 29 |
+
17 O6 49.2670 17.3850 33.6810 O.3 1 1DM -0.3924
|
| 30 |
+
18 C4 51.4010 16.1700 36.5670 C.3 1 1DM 0.1119
|
| 31 |
+
19 O4 50.3980 16.1370 37.6040 O.3 1 1DM -0.3865
|
| 32 |
+
20 C3 52.6980 16.7200 37.1430 C.3 1 1DM 0.1145
|
| 33 |
+
21 O3 53.0470 15.9880 38.3240 O.3 1 1DM -0.3864
|
| 34 |
+
22 C2 52.5070 18.1990 37.4940 C.3 1 1DM 0.1385
|
| 35 |
+
23 O2 53.7630 18.7340 37.8440 O.3 1 1DM -0.3837
|
| 36 |
+
24 H1 53.7792 23.6238 32.2271 H 1 1DM 0.0720
|
| 37 |
+
25 H2 52.1722 24.0231 32.9233 H 1 1DM 0.0720
|
| 38 |
+
26 H3 53.8079 24.9200 33.8669 H 1 1DM 0.2126
|
| 39 |
+
27 H4 53.5527 21.6203 35.0814 H 1 1DM 0.0524
|
| 40 |
+
28 H5 51.9120 22.0888 31.1523 H 1 1DM 0.0539
|
| 41 |
+
29 H6 51.8192 18.2661 33.0669 H 1 1DM 0.0558
|
| 42 |
+
30 H7 51.7455 20.0059 36.6036 H 1 1DM 0.0993
|
| 43 |
+
31 H8 51.7031 16.9880 34.6137 H 1 1DM 0.0647
|
| 44 |
+
32 H9 48.8160 16.6018 35.5612 H 1 1DM 0.0584
|
| 45 |
+
33 H10 49.7158 15.5030 34.4612 H 1 1DM 0.0584
|
| 46 |
+
34 H11 49.1766 18.2831 33.9772 H 1 1DM 0.2095
|
| 47 |
+
35 H12 51.5758 15.1460 36.2054 H 1 1DM 0.0647
|
| 48 |
+
36 H13 50.7058 15.5987 38.3237 H 1 1DM 0.2100
|
| 49 |
+
37 H14 53.5020 16.6198 36.3991 H 1 1DM 0.0648
|
| 50 |
+
38 H15 52.3529 16.0762 38.9666 H 1 1DM 0.2100
|
| 51 |
+
39 H16 51.8064 18.2931 38.3368 H 1 1DM 0.0675
|
| 52 |
+
40 H17 54.3590 18.6465 37.1095 H 1 1DM 0.2101
|
| 53 |
+
@<TRIPOS>BOND
|
| 54 |
+
1 1 2 1
|
| 55 |
+
2 1 3 1
|
| 56 |
+
3 3 4 ar
|
| 57 |
+
4 3 5 ar
|
| 58 |
+
5 4 11 ar
|
| 59 |
+
6 5 6 ar
|
| 60 |
+
7 6 7 1
|
| 61 |
+
8 6 10 ar
|
| 62 |
+
9 7 8 2
|
| 63 |
+
10 7 9 2
|
| 64 |
+
11 10 11 ar
|
| 65 |
+
12 11 12 1
|
| 66 |
+
13 12 13 1
|
| 67 |
+
14 13 14 1
|
| 68 |
+
15 13 22 1
|
| 69 |
+
16 14 15 1
|
| 70 |
+
17 15 16 1
|
| 71 |
+
18 15 18 1
|
| 72 |
+
19 16 17 1
|
| 73 |
+
20 18 19 1
|
| 74 |
+
21 18 20 1
|
| 75 |
+
22 20 21 1
|
| 76 |
+
23 20 22 1
|
| 77 |
+
24 22 23 1
|
| 78 |
+
25 1 24 1
|
| 79 |
+
26 1 25 1
|
| 80 |
+
27 2 26 1
|
| 81 |
+
28 4 27 1
|
| 82 |
+
29 5 28 1
|
| 83 |
+
30 10 29 1
|
| 84 |
+
31 13 30 1
|
| 85 |
+
32 15 31 1
|
| 86 |
+
33 16 32 1
|
| 87 |
+
34 16 33 1
|
| 88 |
+
35 17 34 1
|
| 89 |
+
36 18 35 1
|
| 90 |
+
37 19 36 1
|
| 91 |
+
38 20 37 1
|
| 92 |
+
39 21 38 1
|
| 93 |
+
40 22 39 1
|
| 94 |
+
41 23 40 1
|
| 95 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 96 |
+
1 1DM 1
|
| 97 |
+
|
1pzi/1pzi_ligand.sdf
ADDED
|
@@ -0,0 +1,87 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1pzi_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
40 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
53.1120 23.4760 33.0890 C 0 0 0 0 0
|
| 6 |
+
53.6590 24.0000 34.0510 O 0 0 0 0 0
|
| 7 |
+
52.7570 21.9970 33.1180 C 0 0 0 0 0
|
| 8 |
+
53.0540 21.1930 34.2190 C 0 0 0 0 0
|
| 9 |
+
52.1330 21.4610 32.0080 C 0 0 0 0 0
|
| 10 |
+
51.7910 20.1200 31.9920 C 0 0 0 0 0
|
| 11 |
+
51.1680 19.6300 30.9150 N 0 0 0 0 0
|
| 12 |
+
51.0000 20.3680 29.9400 O 0 0 0 0 0
|
| 13 |
+
50.7550 18.4660 30.9130 O 0 0 0 0 0
|
| 14 |
+
52.0840 19.3170 33.0890 C 0 0 0 0 0
|
| 15 |
+
52.7110 19.8410 34.2130 C 0 0 0 0 0
|
| 16 |
+
52.9960 19.0290 35.2800 O 0 0 0 0 0
|
| 17 |
+
51.9690 18.9770 36.2850 C 0 0 0 0 0
|
| 18 |
+
50.7470 18.3950 35.7900 O 0 0 0 0 0
|
| 19 |
+
50.9300 17.0310 35.3950 C 0 0 0 0 0
|
| 20 |
+
49.6080 16.5440 34.8000 C 0 0 0 0 0
|
| 21 |
+
49.2670 17.3850 33.6810 O 0 0 0 0 0
|
| 22 |
+
51.4010 16.1700 36.5670 C 0 0 0 0 0
|
| 23 |
+
50.3980 16.1370 37.6040 O 0 0 0 0 0
|
| 24 |
+
52.6980 16.7200 37.1430 C 0 0 0 0 0
|
| 25 |
+
53.0470 15.9880 38.3240 O 0 0 0 0 0
|
| 26 |
+
52.5070 18.1990 37.4940 C 0 0 0 0 0
|
| 27 |
+
53.7630 18.7340 37.8440 O 0 0 0 0 0
|
| 28 |
+
53.8417 23.5624 32.2839 H 0 0 0 0 0
|
| 29 |
+
52.1497 23.9829 33.0169 H 0 0 0 0 0
|
| 30 |
+
53.8094 24.9297 33.8649 H 0 0 0 0 0
|
| 31 |
+
53.5555 21.6226 35.0862 H 0 0 0 0 0
|
| 32 |
+
51.9108 22.0922 31.1476 H 0 0 0 0 0
|
| 33 |
+
51.8177 18.2603 33.0668 H 0 0 0 0 0
|
| 34 |
+
51.7166 19.9950 36.5817 H 0 0 0 0 0
|
| 35 |
+
51.7160 16.9495 34.6442 H 0 0 0 0 0
|
| 36 |
+
48.8222 16.5941 35.5537 H 0 0 0 0 0
|
| 37 |
+
49.7096 15.5105 34.4688 H 0 0 0 0 0
|
| 38 |
+
48.4377 17.0876 33.2997 H 0 0 0 0 0
|
| 39 |
+
51.5703 15.1589 36.1966 H 0 0 0 0 0
|
| 40 |
+
50.7091 15.5931 38.3313 H 0 0 0 0 0
|
| 41 |
+
53.4964 16.6187 36.4079 H 0 0 0 0 0
|
| 42 |
+
53.8652 16.3368 38.6852 H 0 0 0 0 0
|
| 43 |
+
51.7956 18.2834 38.3155 H 0 0 0 0 0
|
| 44 |
+
54.1133 18.2571 38.6000 H 0 0 0 0 0
|
| 45 |
+
1 2 1 0 0 0
|
| 46 |
+
1 3 1 0 0 0
|
| 47 |
+
3 4 4 0 0 0
|
| 48 |
+
3 5 4 0 0 0
|
| 49 |
+
4 11 4 0 0 0
|
| 50 |
+
5 6 4 0 0 0
|
| 51 |
+
6 7 1 0 0 0
|
| 52 |
+
6 10 4 0 0 0
|
| 53 |
+
7 8 2 0 0 0
|
| 54 |
+
7 9 2 0 0 0
|
| 55 |
+
10 11 4 0 0 0
|
| 56 |
+
11 12 1 0 0 0
|
| 57 |
+
12 13 1 0 0 0
|
| 58 |
+
13 14 1 0 0 0
|
| 59 |
+
13 22 1 0 0 0
|
| 60 |
+
14 15 1 0 0 0
|
| 61 |
+
15 16 1 0 0 0
|
| 62 |
+
15 18 1 0 0 0
|
| 63 |
+
16 17 1 0 0 0
|
| 64 |
+
18 19 1 0 0 0
|
| 65 |
+
18 20 1 0 0 0
|
| 66 |
+
20 21 1 0 0 0
|
| 67 |
+
20 22 1 0 0 0
|
| 68 |
+
22 23 1 0 0 0
|
| 69 |
+
1 24 1 0 0 0
|
| 70 |
+
1 25 1 0 0 0
|
| 71 |
+
2 26 1 0 0 0
|
| 72 |
+
4 27 1 0 0 0
|
| 73 |
+
5 28 1 0 0 0
|
| 74 |
+
10 29 1 0 0 0
|
| 75 |
+
13 30 1 0 0 0
|
| 76 |
+
15 31 1 0 0 0
|
| 77 |
+
16 32 1 0 0 0
|
| 78 |
+
16 33 1 0 0 0
|
| 79 |
+
17 34 1 0 0 0
|
| 80 |
+
18 35 1 0 0 0
|
| 81 |
+
19 36 1 0 0 0
|
| 82 |
+
20 37 1 0 0 0
|
| 83 |
+
21 38 1 0 0 0
|
| 84 |
+
22 39 1 0 0 0
|
| 85 |
+
23 40 1 0 0 0
|
| 86 |
+
M END
|
| 87 |
+
$$$$
|
1pzi/1pzi_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1pzi/1pzi_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qxk/1qxk_ligand.mol2
ADDED
|
@@ -0,0 +1,149 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qxk_ligand
|
| 7 |
+
66 67 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 34.4080 30.0010 19.7020 C.ar 1 429 0.1102
|
| 14 |
+
2 C2 33.7610 28.9820 20.4480 C.ar 1 429 0.1146
|
| 15 |
+
3 C3 32.3340 28.9530 20.5010 C.ar 1 429 -0.0478
|
| 16 |
+
4 C4 31.5840 29.9230 19.8090 C.ar 1 429 -0.0799
|
| 17 |
+
5 C5 32.2310 30.9430 19.0530 C.ar 1 429 -0.0582
|
| 18 |
+
6 C6 33.6480 30.9680 19.0090 C.ar 1 429 -0.0398
|
| 19 |
+
7 O5 34.5820 28.0540 21.0920 O.3 1 429 -0.3121
|
| 20 |
+
8 C9 31.3770 31.7290 16.7440 C.3 1 429 0.1386
|
| 21 |
+
9 N1 30.5880 32.7730 16.0700 N.am 1 429 -0.2643
|
| 22 |
+
10 C10 30.8620 33.1910 14.8150 C.2 1 429 0.1752
|
| 23 |
+
11 C11 30.7230 30.3610 16.4260 C.2 1 429 0.2035
|
| 24 |
+
12 N2 29.3920 30.3480 16.6890 N.am 1 429 -0.2849
|
| 25 |
+
13 C12 28.7460 29.2060 17.3290 C.3 1 429 0.0310
|
| 26 |
+
14 C13 27.4550 29.6820 18.0040 C.3 1 429 -0.0303
|
| 27 |
+
15 C14 26.3390 30.6290 20.0860 C.3 1 429 0.0720
|
| 28 |
+
16 C15 27.6500 30.1510 19.4620 C.3 1 429 -0.0229
|
| 29 |
+
17 O1 25.9830 29.7510 21.1470 O.3 1 429 -0.3150
|
| 30 |
+
18 O4 31.9830 33.4070 14.3590 O.2 1 429 -0.3972
|
| 31 |
+
19 C23 29.6010 33.3810 13.9670 C.3 1 429 0.0258
|
| 32 |
+
20 C8 34.1860 27.6790 22.3930 C.3 1 429 0.1186
|
| 33 |
+
21 O8 31.3670 29.4170 15.9840 O.2 1 429 -0.3944
|
| 34 |
+
22 C7 31.4210 31.9840 18.2930 C.3 1 429 0.0139
|
| 35 |
+
23 C24 35.0890 26.5600 22.8380 C.2 1 429 0.0646
|
| 36 |
+
24 O6 36.0330 27.0090 23.6830 O.co2 1 429 -0.5663
|
| 37 |
+
25 O7 34.9880 25.4290 22.4870 O.co2 1 429 -0.5663
|
| 38 |
+
26 C32 24.6570 29.8370 21.6320 C.ar 1 429 0.1061
|
| 39 |
+
27 C33 23.9960 31.1030 21.8360 C.ar 1 429 -0.0375
|
| 40 |
+
28 C34 22.6710 31.1650 22.3230 C.ar 1 429 -0.0744
|
| 41 |
+
29 C35 21.9780 29.9710 22.6200 C.ar 1 429 -0.0377
|
| 42 |
+
30 C36 22.5950 28.7110 22.4340 C.ar 1 429 0.1026
|
| 43 |
+
31 C37 23.9400 28.6200 21.9410 C.ar 1 429 0.1181
|
| 44 |
+
32 C38 24.5450 27.2720 21.7650 C.2 1 429 0.2509
|
| 45 |
+
33 O11 24.6140 26.4980 22.6920 O.2 1 429 -0.3702
|
| 46 |
+
34 O12 24.9990 26.9780 20.5380 O.3 1 429 -0.2845
|
| 47 |
+
35 C39 25.5920 25.6820 20.3250 C.3 1 429 0.0641
|
| 48 |
+
36 O13 21.8470 27.5910 22.7510 O.3 1 429 -0.3301
|
| 49 |
+
37 O2 35.7900 30.0380 19.6450 O.3 1 429 -0.3385
|
| 50 |
+
38 H1 31.8284 28.1842 21.0740 H 1 429 0.0493
|
| 51 |
+
39 H2 30.5012 29.8935 19.8518 H 1 429 0.0436
|
| 52 |
+
40 H3 34.1532 31.7379 18.4371 H 1 429 0.0450
|
| 53 |
+
41 H4 32.4056 31.7399 16.3543 H 1 429 0.0821
|
| 54 |
+
42 H5 29.8209 33.1881 16.5592 H 1 429 0.1884
|
| 55 |
+
43 H6 28.8386 31.1421 16.4377 H 1 429 0.1851
|
| 56 |
+
44 H7 29.4203 28.7751 18.0837 H 1 429 0.0520
|
| 57 |
+
45 H8 28.5080 28.4441 16.5722 H 1 429 0.0520
|
| 58 |
+
46 H9 26.7350 28.8504 18.0007 H 1 429 0.0285
|
| 59 |
+
47 H10 27.0482 30.5216 17.4212 H 1 429 0.0285
|
| 60 |
+
48 H11 26.4678 31.6484 20.4786 H 1 429 0.0617
|
| 61 |
+
49 H12 25.5458 30.6270 19.3239 H 1 429 0.0617
|
| 62 |
+
50 H13 28.3734 30.9796 19.4756 H 1 429 0.0292
|
| 63 |
+
51 H14 28.0419 29.3123 20.0562 H 1 429 0.0292
|
| 64 |
+
52 H15 29.8842 33.7205 12.9598 H 1 429 0.0467
|
| 65 |
+
53 H16 28.9519 34.1336 14.4386 H 1 429 0.0467
|
| 66 |
+
54 H17 29.0611 32.4254 13.8935 H 1 429 0.0467
|
| 67 |
+
55 H18 33.1408 27.3362 22.3829 H 1 429 0.0777
|
| 68 |
+
56 H19 34.2846 28.5351 23.0766 H 1 429 0.0777
|
| 69 |
+
57 H20 31.8688 32.9728 18.4712 H 1 429 0.0451
|
| 70 |
+
58 H21 30.3905 31.9734 18.6777 H 1 429 0.0451
|
| 71 |
+
59 H22 24.5248 32.0223 21.6119 H 1 429 0.0464
|
| 72 |
+
60 H23 22.1886 32.1249 22.4680 H 1 429 0.0600
|
| 73 |
+
61 H24 20.9620 30.0201 22.9947 H 1 429 0.0464
|
| 74 |
+
62 H25 25.9128 25.5934 19.2765 H 1 429 0.0574
|
| 75 |
+
63 H26 24.8527 24.8991 20.5496 H 1 429 0.0574
|
| 76 |
+
64 H27 26.4632 25.5642 20.9861 H 1 429 0.0574
|
| 77 |
+
65 H28 20.9893 27.8608 23.0576 H 1 429 0.2507
|
| 78 |
+
66 H29 36.1463 29.3243 20.1609 H 1 429 0.2442
|
| 79 |
+
@<TRIPOS>BOND
|
| 80 |
+
1 1 2 ar
|
| 81 |
+
2 6 1 ar
|
| 82 |
+
3 1 37 1
|
| 83 |
+
4 3 2 ar
|
| 84 |
+
5 2 7 1
|
| 85 |
+
6 4 3 ar
|
| 86 |
+
7 5 4 ar
|
| 87 |
+
8 5 6 ar
|
| 88 |
+
9 22 5 1
|
| 89 |
+
10 7 20 1
|
| 90 |
+
11 8 9 1
|
| 91 |
+
12 11 8 1
|
| 92 |
+
13 8 22 1
|
| 93 |
+
14 9 10 am
|
| 94 |
+
15 10 18 2
|
| 95 |
+
16 10 19 1
|
| 96 |
+
17 12 11 am
|
| 97 |
+
18 11 21 2
|
| 98 |
+
19 13 12 1
|
| 99 |
+
20 14 13 1
|
| 100 |
+
21 16 14 1
|
| 101 |
+
22 20 23 1
|
| 102 |
+
23 23 24 ar
|
| 103 |
+
24 23 25 ar
|
| 104 |
+
25 26 27 ar
|
| 105 |
+
26 26 31 ar
|
| 106 |
+
27 27 28 ar
|
| 107 |
+
28 28 29 ar
|
| 108 |
+
29 30 29 ar
|
| 109 |
+
30 31 30 ar
|
| 110 |
+
31 30 36 1
|
| 111 |
+
32 31 32 1
|
| 112 |
+
33 32 33 2
|
| 113 |
+
34 32 34 1
|
| 114 |
+
35 34 35 1
|
| 115 |
+
36 17 26 1
|
| 116 |
+
37 15 17 1
|
| 117 |
+
38 16 15 1
|
| 118 |
+
39 3 38 1
|
| 119 |
+
40 4 39 1
|
| 120 |
+
41 6 40 1
|
| 121 |
+
42 8 41 1
|
| 122 |
+
43 9 42 1
|
| 123 |
+
44 12 43 1
|
| 124 |
+
45 13 44 1
|
| 125 |
+
46 13 45 1
|
| 126 |
+
47 14 46 1
|
| 127 |
+
48 14 47 1
|
| 128 |
+
49 15 48 1
|
| 129 |
+
50 15 49 1
|
| 130 |
+
51 16 50 1
|
| 131 |
+
52 16 51 1
|
| 132 |
+
53 19 52 1
|
| 133 |
+
54 19 53 1
|
| 134 |
+
55 19 54 1
|
| 135 |
+
56 20 55 1
|
| 136 |
+
57 20 56 1
|
| 137 |
+
58 22 57 1
|
| 138 |
+
59 22 58 1
|
| 139 |
+
60 27 59 1
|
| 140 |
+
61 28 60 1
|
| 141 |
+
62 29 61 1
|
| 142 |
+
63 35 62 1
|
| 143 |
+
64 35 63 1
|
| 144 |
+
65 35 64 1
|
| 145 |
+
66 36 65 1
|
| 146 |
+
67 37 66 1
|
| 147 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 148 |
+
1 429 1
|
| 149 |
+
|
1qxk/1qxk_ligand.sdf
ADDED
|
@@ -0,0 +1,141 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1qxk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
67 68 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
34.4080 30.0010 19.7020 C 0 0 0 0 0
|
| 6 |
+
33.7610 28.9820 20.4480 C 0 0 0 0 0
|
| 7 |
+
32.3340 28.9530 20.5010 C 0 0 0 0 0
|
| 8 |
+
31.5840 29.9230 19.8090 C 0 0 0 0 0
|
| 9 |
+
32.2310 30.9430 19.0530 C 0 0 0 0 0
|
| 10 |
+
33.6480 30.9680 19.0090 C 0 0 0 0 0
|
| 11 |
+
34.5820 28.0540 21.0920 O 0 0 0 0 0
|
| 12 |
+
31.3770 31.7290 16.7440 C 0 0 0 0 0
|
| 13 |
+
30.5880 32.7730 16.0700 N 0 0 0 0 0
|
| 14 |
+
30.8620 33.1910 14.8150 C 0 0 0 0 0
|
| 15 |
+
30.7230 30.3610 16.4260 C 0 0 0 0 0
|
| 16 |
+
29.3920 30.3480 16.6890 N 0 0 0 0 0
|
| 17 |
+
28.7460 29.2060 17.3290 C 0 0 0 0 0
|
| 18 |
+
27.4550 29.6820 18.0040 C 0 0 0 0 0
|
| 19 |
+
26.3390 30.6290 20.0860 C 0 0 0 0 0
|
| 20 |
+
27.6500 30.1510 19.4620 C 0 0 0 0 0
|
| 21 |
+
25.9830 29.7510 21.1470 O 0 0 0 0 0
|
| 22 |
+
31.9830 33.4070 14.3590 O 0 0 0 0 0
|
| 23 |
+
29.6010 33.3810 13.9670 C 0 0 0 0 0
|
| 24 |
+
34.1860 27.6790 22.3930 C 0 0 0 0 0
|
| 25 |
+
31.3670 29.4170 15.9840 O 0 0 0 0 0
|
| 26 |
+
31.4210 31.9840 18.2930 C 0 0 0 0 0
|
| 27 |
+
35.0890 26.5600 22.8380 C 0 0 0 0 0
|
| 28 |
+
36.0330 27.0090 23.6830 O 0 0 0 0 0
|
| 29 |
+
34.9880 25.4290 22.4870 O 0 0 0 0 0
|
| 30 |
+
24.6570 29.8370 21.6320 C 0 0 0 0 0
|
| 31 |
+
23.9960 31.1030 21.8360 C 0 0 0 0 0
|
| 32 |
+
22.6710 31.1650 22.3230 C 0 0 0 0 0
|
| 33 |
+
21.9780 29.9710 22.6200 C 0 0 0 0 0
|
| 34 |
+
22.5950 28.7110 22.4340 C 0 0 0 0 0
|
| 35 |
+
23.9400 28.6200 21.9410 C 0 0 0 0 0
|
| 36 |
+
24.5450 27.2720 21.7650 C 0 0 0 0 0
|
| 37 |
+
24.6140 26.4980 22.6920 O 0 0 0 0 0
|
| 38 |
+
24.9990 26.9780 20.5380 O 0 0 0 0 0
|
| 39 |
+
25.5920 25.6820 20.3250 C 0 0 0 0 0
|
| 40 |
+
21.8470 27.5910 22.7510 O 0 0 0 0 0
|
| 41 |
+
35.7900 30.0380 19.6450 O 0 0 0 0 0
|
| 42 |
+
31.8256 28.1799 21.0772 H 0 0 0 0 0
|
| 43 |
+
30.4953 29.8934 19.8521 H 0 0 0 0 0
|
| 44 |
+
34.1560 31.7422 18.4339 H 0 0 0 0 0
|
| 45 |
+
32.4065 31.7416 16.3863 H 0 0 0 0 0
|
| 46 |
+
29.8056 33.1964 16.5689 H 0 0 0 0 0
|
| 47 |
+
28.8276 31.1580 16.4326 H 0 0 0 0 0
|
| 48 |
+
29.4142 28.7737 18.0739 H 0 0 0 0 0
|
| 49 |
+
28.5137 28.4470 16.5819 H 0 0 0 0 0
|
| 50 |
+
26.7679 28.8361 18.0240 H 0 0 0 0 0
|
| 51 |
+
27.0863 30.5353 17.4348 H 0 0 0 0 0
|
| 52 |
+
26.4636 31.6405 20.4725 H 0 0 0 0 0
|
| 53 |
+
25.5524 30.6311 19.3314 H 0 0 0 0 0
|
| 54 |
+
28.3529 30.9841 19.4623 H 0 0 0 0 0
|
| 55 |
+
28.0196 29.3082 20.0460 H 0 0 0 0 0
|
| 56 |
+
29.5394 34.4181 13.6372 H 0 0 0 0 0
|
| 57 |
+
29.6465 32.7242 13.0983 H 0 0 0 0 0
|
| 58 |
+
28.7228 33.1355 14.5641 H 0 0 0 0 0
|
| 59 |
+
33.1461 27.3524 22.3949 H 0 0 0 0 0
|
| 60 |
+
34.2660 28.5262 23.0741 H 0 0 0 0 0
|
| 61 |
+
31.8958 32.9519 18.4538 H 0 0 0 0 0
|
| 62 |
+
30.3968 31.9385 18.6632 H 0 0 0 0 0
|
| 63 |
+
35.9166 27.9522 23.8191 H 0 0 0 0 0
|
| 64 |
+
24.5277 32.0274 21.6106 H 0 0 0 0 0
|
| 65 |
+
22.1860 32.1302 22.4688 H 0 0 0 0 0
|
| 66 |
+
20.9564 30.0204 22.9967 H 0 0 0 0 0
|
| 67 |
+
26.4551 25.5666 20.9807 H 0 0 0 0 0
|
| 68 |
+
24.8585 24.9072 20.5479 H 0 0 0 0 0
|
| 69 |
+
25.9094 25.5954 19.2858 H 0 0 0 0 0
|
| 70 |
+
22.3679 26.8020 22.5845 H 0 0 0 0 0
|
| 71 |
+
36.0671 30.7817 19.1049 H 0 0 0 0 0
|
| 72 |
+
1 2 4 0 0 0
|
| 73 |
+
6 1 4 0 0 0
|
| 74 |
+
1 37 1 0 0 0
|
| 75 |
+
3 2 4 0 0 0
|
| 76 |
+
2 7 1 0 0 0
|
| 77 |
+
4 3 4 0 0 0
|
| 78 |
+
5 4 4 0 0 0
|
| 79 |
+
5 6 4 0 0 0
|
| 80 |
+
22 5 1 0 0 0
|
| 81 |
+
7 20 1 0 0 0
|
| 82 |
+
8 9 1 0 0 0
|
| 83 |
+
11 8 1 0 0 0
|
| 84 |
+
8 22 1 0 0 0
|
| 85 |
+
9 10 1 0 0 0
|
| 86 |
+
10 18 2 0 0 0
|
| 87 |
+
10 19 1 0 0 0
|
| 88 |
+
12 11 1 0 0 0
|
| 89 |
+
11 21 2 0 0 0
|
| 90 |
+
13 12 1 0 0 0
|
| 91 |
+
14 13 1 0 0 0
|
| 92 |
+
16 14 1 0 0 0
|
| 93 |
+
20 23 1 0 0 0
|
| 94 |
+
23 24 1 0 0 0
|
| 95 |
+
23 25 2 0 0 0
|
| 96 |
+
26 27 4 0 0 0
|
| 97 |
+
26 31 4 0 0 0
|
| 98 |
+
27 28 4 0 0 0
|
| 99 |
+
28 29 4 0 0 0
|
| 100 |
+
30 29 4 0 0 0
|
| 101 |
+
31 30 4 0 0 0
|
| 102 |
+
30 36 1 0 0 0
|
| 103 |
+
31 32 1 0 0 0
|
| 104 |
+
32 33 2 0 0 0
|
| 105 |
+
32 34 1 0 0 0
|
| 106 |
+
34 35 1 0 0 0
|
| 107 |
+
17 26 1 0 0 0
|
| 108 |
+
15 17 1 0 0 0
|
| 109 |
+
16 15 1 0 0 0
|
| 110 |
+
3 38 1 0 0 0
|
| 111 |
+
4 39 1 0 0 0
|
| 112 |
+
6 40 1 0 0 0
|
| 113 |
+
8 41 1 0 0 0
|
| 114 |
+
9 42 1 0 0 0
|
| 115 |
+
12 43 1 0 0 0
|
| 116 |
+
13 44 1 0 0 0
|
| 117 |
+
13 45 1 0 0 0
|
| 118 |
+
14 46 1 0 0 0
|
| 119 |
+
14 47 1 0 0 0
|
| 120 |
+
15 48 1 0 0 0
|
| 121 |
+
15 49 1 0 0 0
|
| 122 |
+
16 50 1 0 0 0
|
| 123 |
+
16 51 1 0 0 0
|
| 124 |
+
19 52 1 0 0 0
|
| 125 |
+
19 53 1 0 0 0
|
| 126 |
+
19 54 1 0 0 0
|
| 127 |
+
20 55 1 0 0 0
|
| 128 |
+
20 56 1 0 0 0
|
| 129 |
+
22 57 1 0 0 0
|
| 130 |
+
22 58 1 0 0 0
|
| 131 |
+
24 59 1 0 0 0
|
| 132 |
+
27 60 1 0 0 0
|
| 133 |
+
28 61 1 0 0 0
|
| 134 |
+
29 62 1 0 0 0
|
| 135 |
+
35 63 1 0 0 0
|
| 136 |
+
35 64 1 0 0 0
|
| 137 |
+
35 65 1 0 0 0
|
| 138 |
+
36 66 1 0 0 0
|
| 139 |
+
37 67 1 0 0 0
|
| 140 |
+
M END
|
| 141 |
+
$$$$
|
1qxk/1qxk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qxk/1qxk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rjk/1rjk_ligand.mol2
ADDED
|
@@ -0,0 +1,166 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1rjk_ligand
|
| 7 |
+
74 76 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 60.7500 4.4650 2.3210 O.3 1 VDZ -0.3742
|
| 14 |
+
2 C1 60.3420 5.6240 1.5500 C.3 1 VDZ 0.1023
|
| 15 |
+
3 C2 60.7740 6.9480 2.0310 C.2 1 VDZ -0.0127
|
| 16 |
+
4 C28 61.4370 7.0540 3.1640 C.2 1 VDZ -0.1238
|
| 17 |
+
5 C3 60.5680 8.2070 1.2310 C.3 1 VDZ 0.1023
|
| 18 |
+
6 O2 59.0680 8.2300 1.2610 O.3 1 VDZ -0.3742
|
| 19 |
+
7 C4 60.9350 8.1270 -0.2230 C.3 1 VDZ 0.0150
|
| 20 |
+
8 C10 60.9120 5.5430 0.1050 C.3 1 VDZ 0.0150
|
| 21 |
+
9 C5 60.7380 6.7730 -0.8220 C.2 1 VDZ -0.0657
|
| 22 |
+
10 C6 60.3730 6.8190 -2.1860 C.2 1 VDZ -0.1086
|
| 23 |
+
11 C7 60.0870 5.5890 -2.9850 C.2 1 VDZ -0.1089
|
| 24 |
+
12 C8 60.4170 5.4320 -4.2500 C.2 1 VDZ -0.0718
|
| 25 |
+
13 C9 61.2090 6.4650 -5.0040 C.3 1 VDZ -0.0234
|
| 26 |
+
14 C11 62.5240 5.7880 -5.4630 C.3 1 VDZ -0.0423
|
| 27 |
+
15 C14 60.0790 4.1080 -4.9030 C.3 1 VDZ -0.0062
|
| 28 |
+
16 C13 61.4720 3.4610 -5.3350 C.3 1 VDZ -0.0161
|
| 29 |
+
17 C12 62.3850 4.4010 -6.1410 C.3 1 VDZ -0.0431
|
| 30 |
+
18 C18 62.2880 3.1140 -3.9840 C.3 1 VDZ -0.0570
|
| 31 |
+
19 C15 59.1980 3.0270 -4.3210 C.3 1 VDZ -0.0393
|
| 32 |
+
20 C16 59.6510 1.7530 -5.1050 C.3 1 VDZ -0.0470
|
| 33 |
+
21 C17 60.9460 2.1400 -5.9090 C.3 1 VDZ -0.0306
|
| 34 |
+
22 C20 61.8400 0.9140 -6.0080 C.3 1 VDZ -0.0404
|
| 35 |
+
23 C21 61.0040 -0.1080 -6.8150 C.3 1 VDZ -0.0621
|
| 36 |
+
24 C22 63.2710 1.1470 -6.5570 C.3 1 VDZ -0.0501
|
| 37 |
+
25 C23 64.0700 -0.1510 -6.5920 C.3 1 VDZ -0.0502
|
| 38 |
+
26 C24 65.5740 0.0140 -6.8040 C.3 1 VDZ -0.0245
|
| 39 |
+
27 C25 66.3780 -1.3180 -6.6720 C.3 1 VDZ 0.0605
|
| 40 |
+
28 C26 67.6920 -1.0490 -7.3470 C.3 1 VDZ -0.0363
|
| 41 |
+
29 C27 66.5370 -1.8900 -5.2340 C.3 1 VDZ -0.0363
|
| 42 |
+
30 O3 65.7230 -2.3130 -7.4020 O.3 1 VDZ -0.3891
|
| 43 |
+
31 H1 61.6987 4.4243 2.3516 H 1 VDZ 0.2139
|
| 44 |
+
32 H2 59.2426 5.6144 1.5143 H 1 VDZ 0.0819
|
| 45 |
+
33 H3 61.7559 8.0330 3.5187 H 1 VDZ 0.0077
|
| 46 |
+
34 H4 61.6663 6.1627 3.7461 H 1 VDZ 0.0077
|
| 47 |
+
35 H5 61.0443 9.0787 1.7036 H 1 VDZ 0.0819
|
| 48 |
+
36 H6 58.7711 8.2759 2.1622 H 1 VDZ 0.2139
|
| 49 |
+
37 H7 61.9949 8.4018 -0.3286 H 1 VDZ 0.0490
|
| 50 |
+
38 H8 60.3130 8.8451 -0.7775 H 1 VDZ 0.0490
|
| 51 |
+
39 H9 60.4249 4.6901 -0.3903 H 1 VDZ 0.0490
|
| 52 |
+
40 H10 61.9915 5.3496 0.1907 H 1 VDZ 0.0490
|
| 53 |
+
41 H11 60.2971 7.7893 -2.6745 H 1 VDZ 0.0219
|
| 54 |
+
42 H12 59.5716 4.7683 -2.4882 H 1 VDZ 0.0219
|
| 55 |
+
43 H13 61.4338 7.3197 -4.3490 H 1 VDZ 0.0437
|
| 56 |
+
44 H14 60.6391 6.8128 -5.8782 H 1 VDZ 0.0437
|
| 57 |
+
45 H15 63.1639 5.6646 -4.5769 H 1 VDZ 0.0290
|
| 58 |
+
46 H16 63.0155 6.4628 -6.1792 H 1 VDZ 0.0290
|
| 59 |
+
47 H17 59.5515 4.3962 -5.8242 H 1 VDZ 0.0478
|
| 60 |
+
48 H18 63.3820 3.9438 -6.2246 H 1 VDZ 0.0274
|
| 61 |
+
49 H19 61.9584 4.5368 -7.1458 H 1 VDZ 0.0274
|
| 62 |
+
50 H20 61.6874 2.4396 -3.3559 H 1 VDZ 0.0237
|
| 63 |
+
51 H21 62.4945 4.0425 -3.4316 H 1 VDZ 0.0237
|
| 64 |
+
52 H22 63.2375 2.6236 -4.2448 H 1 VDZ 0.0237
|
| 65 |
+
53 H23 58.1344 3.2442 -4.4984 H 1 VDZ 0.0293
|
| 66 |
+
54 H24 59.3735 2.9112 -3.2413 H 1 VDZ 0.0293
|
| 67 |
+
55 H25 58.8581 1.4346 -5.7977 H 1 VDZ 0.0270
|
| 68 |
+
56 H26 59.8734 0.9367 -4.4020 H 1 VDZ 0.0270
|
| 69 |
+
57 H27 60.6490 2.3670 -6.9435 H 1 VDZ 0.0311
|
| 70 |
+
58 H28 61.9730 0.5167 -4.9909 H 1 VDZ 0.0301
|
| 71 |
+
59 H29 61.5794 -1.0375 -6.9370 H 1 VDZ 0.0233
|
| 72 |
+
60 H30 60.7692 0.3104 -7.8048 H 1 VDZ 0.0233
|
| 73 |
+
61 H31 60.0692 -0.3235 -6.2768 H 1 VDZ 0.0233
|
| 74 |
+
62 H32 63.7897 1.8695 -5.9098 H 1 VDZ 0.0268
|
| 75 |
+
63 H33 63.2016 1.5524 -7.5772 H 1 VDZ 0.0268
|
| 76 |
+
64 H34 63.6771 -0.7700 -7.4120 H 1 VDZ 0.0266
|
| 77 |
+
65 H35 63.9167 -0.6704 -5.6346 H 1 VDZ 0.0266
|
| 78 |
+
66 H36 65.9541 0.7243 -6.0551 H 1 VDZ 0.0293
|
| 79 |
+
67 H37 65.7397 0.4208 -7.8125 H 1 VDZ 0.0293
|
| 80 |
+
68 H38 68.3217 -1.9495 -7.2956 H 1 VDZ 0.0257
|
| 81 |
+
69 H39 68.2011 -0.2162 -6.8398 H 1 VDZ 0.0257
|
| 82 |
+
70 H40 67.5159 -0.7844 -8.4001 H 1 VDZ 0.0257
|
| 83 |
+
71 H41 65.5428 -2.0643 -4.7968 H 1 VDZ 0.0257
|
| 84 |
+
72 H42 67.0900 -1.1705 -4.6122 H 1 VDZ 0.0257
|
| 85 |
+
73 H43 67.0906 -2.8396 -5.2762 H 1 VDZ 0.0257
|
| 86 |
+
74 H44 65.5828 -2.0110 -8.2917 H 1 VDZ 0.2101
|
| 87 |
+
@<TRIPOS>BOND
|
| 88 |
+
1 1 2 1
|
| 89 |
+
2 2 3 1
|
| 90 |
+
3 2 8 1
|
| 91 |
+
4 3 4 2
|
| 92 |
+
5 3 5 1
|
| 93 |
+
6 5 6 1
|
| 94 |
+
7 5 7 1
|
| 95 |
+
8 7 9 1
|
| 96 |
+
9 8 9 1
|
| 97 |
+
10 9 10 2
|
| 98 |
+
11 10 11 1
|
| 99 |
+
12 11 12 2
|
| 100 |
+
13 12 13 1
|
| 101 |
+
14 12 15 1
|
| 102 |
+
15 13 14 1
|
| 103 |
+
16 14 17 1
|
| 104 |
+
17 15 16 1
|
| 105 |
+
18 15 19 1
|
| 106 |
+
19 16 17 1
|
| 107 |
+
20 16 18 1
|
| 108 |
+
21 16 21 1
|
| 109 |
+
22 19 20 1
|
| 110 |
+
23 20 21 1
|
| 111 |
+
24 21 22 1
|
| 112 |
+
25 22 23 1
|
| 113 |
+
26 22 24 1
|
| 114 |
+
27 24 25 1
|
| 115 |
+
28 25 26 1
|
| 116 |
+
29 26 27 1
|
| 117 |
+
30 27 28 1
|
| 118 |
+
31 27 29 1
|
| 119 |
+
32 27 30 1
|
| 120 |
+
33 1 31 1
|
| 121 |
+
34 2 32 1
|
| 122 |
+
35 4 33 1
|
| 123 |
+
36 4 34 1
|
| 124 |
+
37 5 35 1
|
| 125 |
+
38 6 36 1
|
| 126 |
+
39 7 37 1
|
| 127 |
+
40 7 38 1
|
| 128 |
+
41 8 39 1
|
| 129 |
+
42 8 40 1
|
| 130 |
+
43 10 41 1
|
| 131 |
+
44 11 42 1
|
| 132 |
+
45 13 43 1
|
| 133 |
+
46 13 44 1
|
| 134 |
+
47 14 45 1
|
| 135 |
+
48 14 46 1
|
| 136 |
+
49 15 47 1
|
| 137 |
+
50 17 48 1
|
| 138 |
+
51 17 49 1
|
| 139 |
+
52 18 50 1
|
| 140 |
+
53 18 51 1
|
| 141 |
+
54 18 52 1
|
| 142 |
+
55 19 53 1
|
| 143 |
+
56 19 54 1
|
| 144 |
+
57 20 55 1
|
| 145 |
+
58 20 56 1
|
| 146 |
+
59 21 57 1
|
| 147 |
+
60 22 58 1
|
| 148 |
+
61 23 59 1
|
| 149 |
+
62 23 60 1
|
| 150 |
+
63 23 61 1
|
| 151 |
+
64 24 62 1
|
| 152 |
+
65 24 63 1
|
| 153 |
+
66 25 64 1
|
| 154 |
+
67 25 65 1
|
| 155 |
+
68 26 66 1
|
| 156 |
+
69 26 67 1
|
| 157 |
+
70 28 68 1
|
| 158 |
+
71 28 69 1
|
| 159 |
+
72 28 70 1
|
| 160 |
+
73 29 71 1
|
| 161 |
+
74 29 72 1
|
| 162 |
+
75 29 73 1
|
| 163 |
+
76 30 74 1
|
| 164 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 165 |
+
1 VDZ 1
|
| 166 |
+
|
1rjk/1rjk_ligand.sdf
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1rjk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
74 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
60.7500 4.4650 2.3210 O 0 0 0 0 0
|
| 6 |
+
60.3420 5.6240 1.5500 C 0 0 0 0 0
|
| 7 |
+
60.7740 6.9480 2.0310 C 0 0 0 0 0
|
| 8 |
+
61.4370 7.0540 3.1640 C 0 0 0 0 0
|
| 9 |
+
60.5680 8.2070 1.2310 C 0 0 0 0 0
|
| 10 |
+
59.0680 8.2300 1.2610 O 0 0 0 0 0
|
| 11 |
+
60.9350 8.1270 -0.2230 C 0 0 0 0 0
|
| 12 |
+
60.9120 5.5430 0.1050 C 0 0 0 0 0
|
| 13 |
+
60.7380 6.7730 -0.8220 C 0 0 0 0 0
|
| 14 |
+
60.3730 6.8190 -2.1860 C 0 0 0 0 0
|
| 15 |
+
60.0870 5.5890 -2.9850 C 0 0 0 0 0
|
| 16 |
+
60.4170 5.4320 -4.2500 C 0 0 0 0 0
|
| 17 |
+
61.2090 6.4650 -5.0040 C 0 0 0 0 0
|
| 18 |
+
62.5240 5.7880 -5.4630 C 0 0 0 0 0
|
| 19 |
+
60.0790 4.1080 -4.9030 C 0 0 0 0 0
|
| 20 |
+
61.4720 3.4610 -5.3350 C 0 0 0 0 0
|
| 21 |
+
62.3850 4.4010 -6.1410 C 0 0 0 0 0
|
| 22 |
+
62.2880 3.1140 -3.9840 C 0 0 0 0 0
|
| 23 |
+
59.1980 3.0270 -4.3210 C 0 0 0 0 0
|
| 24 |
+
59.6510 1.7530 -5.1050 C 0 0 0 0 0
|
| 25 |
+
60.9460 2.1400 -5.9090 C 0 0 0 0 0
|
| 26 |
+
61.8400 0.9140 -6.0080 C 0 0 0 0 0
|
| 27 |
+
61.0040 -0.1080 -6.8150 C 0 0 0 0 0
|
| 28 |
+
63.2710 1.1470 -6.5570 C 0 0 0 0 0
|
| 29 |
+
64.0700 -0.1510 -6.5920 C 0 0 0 0 0
|
| 30 |
+
65.5740 0.0140 -6.8040 C 0 0 0 0 0
|
| 31 |
+
66.3780 -1.3180 -6.6720 C 0 0 0 0 0
|
| 32 |
+
67.6920 -1.0490 -7.3470 C 0 0 0 0 0
|
| 33 |
+
66.5370 -1.8900 -5.2340 C 0 0 0 0 0
|
| 34 |
+
65.7230 -2.3130 -7.4020 O 0 0 0 0 0
|
| 35 |
+
60.3907 4.5301 3.2089 H 0 0 0 0 0
|
| 36 |
+
59.2565 5.5692 1.6319 H 0 0 0 0 0
|
| 37 |
+
61.8113 8.0252 3.4876 H 0 0 0 0 0
|
| 38 |
+
61.6114 6.1705 3.7781 H 0 0 0 0 0
|
| 39 |
+
61.1547 9.0361 1.6265 H 0 0 0 0 0
|
| 40 |
+
58.7680 8.2811 2.1715 H 0 0 0 0 0
|
| 41 |
+
61.9953 8.3666 -0.3039 H 0 0 0 0 0
|
| 42 |
+
60.2849 8.8174 -0.7604 H 0 0 0 0 0
|
| 43 |
+
60.3570 4.7387 -0.3779 H 0 0 0 0 0
|
| 44 |
+
61.9887 5.4256 0.2272 H 0 0 0 0 0
|
| 45 |
+
60.2970 7.7902 -2.6750 H 0 0 0 0 0
|
| 46 |
+
59.5711 4.7675 -2.4878 H 0 0 0 0 0
|
| 47 |
+
61.4213 7.3250 -4.3689 H 0 0 0 0 0
|
| 48 |
+
60.6451 6.8300 -5.8624 H 0 0 0 0 0
|
| 49 |
+
63.1122 5.6258 -4.5598 H 0 0 0 0 0
|
| 50 |
+
62.9591 6.4490 -6.2125 H 0 0 0 0 0
|
| 51 |
+
59.3696 4.4489 -5.6571 H 0 0 0 0 0
|
| 52 |
+
63.3747 3.9485 -6.2022 H 0 0 0 0 0
|
| 53 |
+
61.9444 4.5442 -7.1276 H 0 0 0 0 0
|
| 54 |
+
62.4531 4.0293 -3.4155 H 0 0 0 0 0
|
| 55 |
+
61.7113 2.4107 -3.3833 H 0 0 0 0 0
|
| 56 |
+
63.2481 2.6688 -4.2451 H 0 0 0 0 0
|
| 57 |
+
58.1348 3.2392 -4.4337 H 0 0 0 0 0
|
| 58 |
+
59.3098 2.9235 -3.2417 H 0 0 0 0 0
|
| 59 |
+
58.8645 1.4177 -5.7811 H 0 0 0 0 0
|
| 60 |
+
59.8558 0.9316 -4.4184 H 0 0 0 0 0
|
| 61 |
+
60.8080 2.3850 -6.9621 H 0 0 0 0 0
|
| 62 |
+
62.0921 0.5501 -5.0120 H 0 0 0 0 0
|
| 63 |
+
60.0780 -0.3206 -6.2807 H 0 0 0 0 0
|
| 64 |
+
60.7720 0.3078 -7.7955 H 0 0 0 0 0
|
| 65 |
+
61.5752 -1.0285 -6.9352 H 0 0 0 0 0
|
| 66 |
+
63.7831 1.8518 -5.9019 H 0 0 0 0 0
|
| 67 |
+
63.1938 1.5340 -7.5730 H 0 0 0 0 0
|
| 68 |
+
63.6963 -0.7249 -7.4400 H 0 0 0 0 0
|
| 69 |
+
63.9419 -0.6228 -5.6178 H 0 0 0 0 0
|
| 70 |
+
65.9389 0.6921 -6.0325 H 0 0 0 0 0
|
| 71 |
+
65.7209 0.3835 -7.8189 H 0 0 0 0 0
|
| 72 |
+
67.5161 -0.7869 -8.3903 H 0 0 0 0 0
|
| 73 |
+
68.1954 -0.2236 -6.8436 H 0 0 0 0 0
|
| 74 |
+
68.3150 -1.9419 -7.2954 H 0 0 0 0 0
|
| 75 |
+
67.0574 -1.1629 -4.6106 H 0 0 0 0 0
|
| 76 |
+
65.5518 -2.0918 -4.8136 H 0 0 0 0 0
|
| 77 |
+
67.1128 -2.8146 -5.2738 H 0 0 0 0 0
|
| 78 |
+
66.2103 -3.1367 -7.3269 H 0 0 0 0 0
|
| 79 |
+
1 2 1 0 0 0
|
| 80 |
+
2 3 1 0 0 0
|
| 81 |
+
2 8 1 0 0 0
|
| 82 |
+
3 4 2 0 0 0
|
| 83 |
+
3 5 1 0 0 0
|
| 84 |
+
5 6 1 0 0 0
|
| 85 |
+
5 7 1 0 0 0
|
| 86 |
+
7 9 1 0 0 0
|
| 87 |
+
8 9 1 0 0 0
|
| 88 |
+
9 10 2 0 0 0
|
| 89 |
+
10 11 1 0 0 0
|
| 90 |
+
11 12 2 0 0 0
|
| 91 |
+
12 13 1 0 0 0
|
| 92 |
+
12 15 1 0 0 0
|
| 93 |
+
13 14 1 0 0 0
|
| 94 |
+
14 17 1 0 0 0
|
| 95 |
+
15 16 1 0 0 0
|
| 96 |
+
15 19 1 0 0 0
|
| 97 |
+
16 17 1 0 0 0
|
| 98 |
+
16 18 1 0 0 0
|
| 99 |
+
16 21 1 0 0 0
|
| 100 |
+
19 20 1 0 0 0
|
| 101 |
+
20 21 1 0 0 0
|
| 102 |
+
21 22 1 0 0 0
|
| 103 |
+
22 23 1 0 0 0
|
| 104 |
+
22 24 1 0 0 0
|
| 105 |
+
24 25 1 0 0 0
|
| 106 |
+
25 26 1 0 0 0
|
| 107 |
+
26 27 1 0 0 0
|
| 108 |
+
27 28 1 0 0 0
|
| 109 |
+
27 29 1 0 0 0
|
| 110 |
+
27 30 1 0 0 0
|
| 111 |
+
1 31 1 0 0 0
|
| 112 |
+
2 32 1 0 0 0
|
| 113 |
+
4 33 1 0 0 0
|
| 114 |
+
4 34 1 0 0 0
|
| 115 |
+
5 35 1 0 0 0
|
| 116 |
+
6 36 1 0 0 0
|
| 117 |
+
7 37 1 0 0 0
|
| 118 |
+
7 38 1 0 0 0
|
| 119 |
+
8 39 1 0 0 0
|
| 120 |
+
8 40 1 0 0 0
|
| 121 |
+
10 41 1 0 0 0
|
| 122 |
+
11 42 1 0 0 0
|
| 123 |
+
13 43 1 0 0 0
|
| 124 |
+
13 44 1 0 0 0
|
| 125 |
+
14 45 1 0 0 0
|
| 126 |
+
14 46 1 0 0 0
|
| 127 |
+
15 47 1 0 0 0
|
| 128 |
+
17 48 1 0 0 0
|
| 129 |
+
17 49 1 0 0 0
|
| 130 |
+
18 50 1 0 0 0
|
| 131 |
+
18 51 1 0 0 0
|
| 132 |
+
18 52 1 0 0 0
|
| 133 |
+
19 53 1 0 0 0
|
| 134 |
+
19 54 1 0 0 0
|
| 135 |
+
20 55 1 0 0 0
|
| 136 |
+
20 56 1 0 0 0
|
| 137 |
+
21 57 1 0 0 0
|
| 138 |
+
22 58 1 0 0 0
|
| 139 |
+
23 59 1 0 0 0
|
| 140 |
+
23 60 1 0 0 0
|
| 141 |
+
23 61 1 0 0 0
|
| 142 |
+
24 62 1 0 0 0
|
| 143 |
+
24 63 1 0 0 0
|
| 144 |
+
25 64 1 0 0 0
|
| 145 |
+
25 65 1 0 0 0
|
| 146 |
+
26 66 1 0 0 0
|
| 147 |
+
26 67 1 0 0 0
|
| 148 |
+
28 68 1 0 0 0
|
| 149 |
+
28 69 1 0 0 0
|
| 150 |
+
28 70 1 0 0 0
|
| 151 |
+
29 71 1 0 0 0
|
| 152 |
+
29 72 1 0 0 0
|
| 153 |
+
29 73 1 0 0 0
|
| 154 |
+
30 74 1 0 0 0
|
| 155 |
+
M END
|
| 156 |
+
$$$$
|
1rjk/1rjk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rjk/1rjk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tcx/1tcx_ligand.mol2
ADDED
|
@@ -0,0 +1,180 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1tcx_ligand
|
| 7 |
+
81 83 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 16.0320 19.1690 3.6700 C.3 1 IM1 0.0905
|
| 14 |
+
2 C2 17.2640 18.5970 3.0080 C.3 1 IM1 -0.0320
|
| 15 |
+
3 C3 15.4290 17.9750 4.3850 C.3 1 IM1 -0.0320
|
| 16 |
+
4 C4 15.1010 19.6680 2.5830 C.3 1 IM1 -0.0320
|
| 17 |
+
5 C5 15.5330 20.9730 5.2510 C.2 1 IM1 0.3204
|
| 18 |
+
6 C6 14.9560 23.0620 6.2390 C.3 1 IM1 0.0794
|
| 19 |
+
7 C7 15.7410 23.6020 7.4380 C.3 1 IM1 0.0064
|
| 20 |
+
8 C8 16.2490 22.4870 8.3460 C.ar 1 IM1 -0.0408
|
| 21 |
+
9 C9 17.6100 22.1560 8.3590 C.ar 1 IM1 -0.0603
|
| 22 |
+
10 C10 18.0550 21.1190 9.1810 C.ar 1 IM1 -0.0686
|
| 23 |
+
11 C11 17.1490 20.4110 9.9930 C.ar 1 IM1 -0.0687
|
| 24 |
+
12 C12 15.7970 20.7450 9.9780 C.ar 1 IM1 -0.0686
|
| 25 |
+
13 C13 15.3430 21.7870 9.1510 C.ar 1 IM1 -0.0603
|
| 26 |
+
14 C14 14.2390 24.1750 5.4160 C.3 1 IM1 0.0823
|
| 27 |
+
15 C15 13.3260 23.6540 4.3360 C.3 1 IM1 -0.0029
|
| 28 |
+
16 C16 12.1530 24.5450 4.0370 C.3 1 IM1 0.0607
|
| 29 |
+
17 C17 11.3850 23.9130 2.8600 C.3 1 IM1 0.0007
|
| 30 |
+
18 C18 9.9830 24.4580 2.6170 C.ar 1 IM1 -0.0405
|
| 31 |
+
19 C19 9.7890 25.7470 2.1020 C.ar 1 IM1 -0.0602
|
| 32 |
+
20 C20 8.5010 26.2440 1.8800 C.ar 1 IM1 -0.0686
|
| 33 |
+
21 C21 7.3960 25.4520 2.1700 C.ar 1 IM1 -0.0687
|
| 34 |
+
22 C22 7.5900 24.1650 2.6840 C.ar 1 IM1 -0.0686
|
| 35 |
+
23 C23 8.8750 23.6660 2.9090 C.ar 1 IM1 -0.0602
|
| 36 |
+
24 C24 11.2680 24.6780 5.2890 C.2 1 IM1 0.1836
|
| 37 |
+
25 C25 9.7290 26.0560 6.5610 C.3 1 IM1 0.1193
|
| 38 |
+
26 C26 10.3910 26.7680 7.7500 C.3 1 IM1 -0.0078
|
| 39 |
+
27 C27 9.4470 26.6250 8.8760 C.3 1 IM1 -0.0583
|
| 40 |
+
28 C28 11.6420 26.1210 8.2630 C.3 1 IM1 -0.0583
|
| 41 |
+
29 C29 8.6810 26.9950 5.9480 C.2 1 IM1 0.1379
|
| 42 |
+
30 C30 7.5050 28.2600 4.7230 C.2 1 IM1 -0.0367
|
| 43 |
+
31 C31 6.6720 27.3110 5.3280 C.2 1 IM1 0.0252
|
| 44 |
+
32 N1 15.8970 22.2070 5.5140 N.am 1 IM1 -0.2550
|
| 45 |
+
33 N2 10.6160 25.8120 5.4330 N.am 1 IM1 -0.2660
|
| 46 |
+
34 N3 8.8080 28.0530 5.1270 N.2 1 IM1 -0.3371
|
| 47 |
+
35 N4 7.4660 26.5120 6.1110 N.pl3 1 IM1 -0.2628
|
| 48 |
+
36 O1 16.4370 20.1680 4.5570 O.3 1 IM1 -0.2581
|
| 49 |
+
37 O2 14.4020 20.6100 5.6320 O.2 1 IM1 -0.3775
|
| 50 |
+
38 O3 15.1250 24.9730 4.6860 O.3 1 IM1 -0.3892
|
| 51 |
+
39 O4 11.1430 23.7870 6.1390 O.2 1 IM1 -0.3964
|
| 52 |
+
40 H1 16.9678 17.8061 2.3032 H 1 IM1 0.0260
|
| 53 |
+
41 H2 17.9295 18.1742 3.7750 H 1 IM1 0.0260
|
| 54 |
+
42 H3 17.7915 19.3942 2.4638 H 1 IM1 0.0260
|
| 55 |
+
43 H4 15.1270 17.2189 3.6454 H 1 IM1 0.0260
|
| 56 |
+
44 H5 14.5484 18.2980 4.9596 H 1 IM1 0.0260
|
| 57 |
+
45 H6 16.1742 17.5421 5.0685 H 1 IM1 0.0260
|
| 58 |
+
46 H7 14.8244 18.8313 1.9246 H 1 IM1 0.0260
|
| 59 |
+
47 H8 15.6088 20.4458 1.9938 H 1 IM1 0.0260
|
| 60 |
+
48 H9 14.1941 20.0889 3.0416 H 1 IM1 0.0260
|
| 61 |
+
49 H10 14.1551 22.4130 6.6229 H 1 IM1 0.0604
|
| 62 |
+
50 H11 15.0840 24.2627 8.0226 H 1 IM1 0.0449
|
| 63 |
+
51 H12 16.6026 24.1765 7.0672 H 1 IM1 0.0449
|
| 64 |
+
52 H13 18.3112 22.7000 7.7366 H 1 IM1 0.0557
|
| 65 |
+
53 H14 19.1068 20.8569 9.1940 H 1 IM1 0.0599
|
| 66 |
+
54 H15 17.5029 19.6074 10.6287 H 1 IM1 0.0559
|
| 67 |
+
55 H16 15.0965 20.2027 10.6026 H 1 IM1 0.0599
|
| 68 |
+
56 H17 14.2911 22.0484 9.1367 H 1 IM1 0.0557
|
| 69 |
+
57 H18 13.6662 24.7951 6.1212 H 1 IM1 0.0619
|
| 70 |
+
58 H19 12.9420 22.6731 4.6526 H 1 IM1 0.0320
|
| 71 |
+
59 H20 13.9142 23.5373 3.4138 H 1 IM1 0.0320
|
| 72 |
+
60 H21 12.5095 25.5439 3.7454 H 1 IM1 0.0561
|
| 73 |
+
61 H22 11.2991 22.8335 3.0532 H 1 IM1 0.0453
|
| 74 |
+
62 H23 11.9741 24.0761 1.9455 H 1 IM1 0.0453
|
| 75 |
+
63 H24 10.6485 26.3666 1.8729 H 1 IM1 0.0557
|
| 76 |
+
64 H25 8.3646 27.2435 1.4831 H 1 IM1 0.0599
|
| 77 |
+
65 H26 6.3936 25.8278 1.9996 H 1 IM1 0.0559
|
| 78 |
+
66 H27 6.7297 23.5458 2.9110 H 1 IM1 0.0599
|
| 79 |
+
67 H28 9.0093 22.6674 3.3088 H 1 IM1 0.0557
|
| 80 |
+
68 H29 9.2789 25.1141 6.9078 H 1 IM1 0.0796
|
| 81 |
+
69 H30 10.5819 27.8212 7.4964 H 1 IM1 0.0345
|
| 82 |
+
70 H31 9.8627 27.1170 9.7677 H 1 IM1 0.0235
|
| 83 |
+
71 H32 9.2872 25.5574 9.0872 H 1 IM1 0.0235
|
| 84 |
+
72 H33 8.4877 27.0942 8.6121 H 1 IM1 0.0235
|
| 85 |
+
73 H34 12.4242 26.1722 7.4913 H 1 IM1 0.0235
|
| 86 |
+
74 H35 11.4367 25.0684 8.5076 H 1 IM1 0.0235
|
| 87 |
+
75 H36 11.9833 26.6476 9.1664 H 1 IM1 0.0235
|
| 88 |
+
76 H37 7.1754 29.0409 4.0392 H 1 IM1 0.0408
|
| 89 |
+
77 H38 5.5940 27.2234 5.2006 H 1 IM1 0.0794
|
| 90 |
+
78 H39 16.7907 22.5523 5.2274 H 1 IM1 0.1873
|
| 91 |
+
79 H40 10.7337 26.5288 4.7457 H 1 IM1 0.1887
|
| 92 |
+
80 H41 7.1773 25.7141 6.6949 H 1 IM1 0.2372
|
| 93 |
+
81 H42 15.7301 25.3990 5.2817 H 1 IM1 0.2099
|
| 94 |
+
@<TRIPOS>BOND
|
| 95 |
+
1 1 36 1
|
| 96 |
+
2 1 4 1
|
| 97 |
+
3 1 3 1
|
| 98 |
+
4 1 2 1
|
| 99 |
+
5 36 5 1
|
| 100 |
+
6 5 37 2
|
| 101 |
+
7 5 32 am
|
| 102 |
+
8 32 6 1
|
| 103 |
+
9 6 14 1
|
| 104 |
+
10 6 7 1
|
| 105 |
+
11 7 8 1
|
| 106 |
+
12 8 13 ar
|
| 107 |
+
13 8 9 ar
|
| 108 |
+
14 9 10 ar
|
| 109 |
+
15 10 11 ar
|
| 110 |
+
16 11 12 ar
|
| 111 |
+
17 12 13 ar
|
| 112 |
+
18 14 38 1
|
| 113 |
+
19 14 15 1
|
| 114 |
+
20 15 16 1
|
| 115 |
+
21 16 24 1
|
| 116 |
+
22 16 17 1
|
| 117 |
+
23 17 18 1
|
| 118 |
+
24 18 23 ar
|
| 119 |
+
25 18 19 ar
|
| 120 |
+
26 19 20 ar
|
| 121 |
+
27 20 21 ar
|
| 122 |
+
28 21 22 ar
|
| 123 |
+
29 22 23 ar
|
| 124 |
+
30 24 39 2
|
| 125 |
+
31 24 33 am
|
| 126 |
+
32 33 25 1
|
| 127 |
+
33 25 29 1
|
| 128 |
+
34 25 26 1
|
| 129 |
+
35 26 28 1
|
| 130 |
+
36 26 27 1
|
| 131 |
+
37 29 35 1
|
| 132 |
+
38 29 34 2
|
| 133 |
+
39 34 30 1
|
| 134 |
+
40 30 31 2
|
| 135 |
+
41 31 35 1
|
| 136 |
+
42 2 40 1
|
| 137 |
+
43 2 41 1
|
| 138 |
+
44 2 42 1
|
| 139 |
+
45 3 43 1
|
| 140 |
+
46 3 44 1
|
| 141 |
+
47 3 45 1
|
| 142 |
+
48 4 46 1
|
| 143 |
+
49 4 47 1
|
| 144 |
+
50 4 48 1
|
| 145 |
+
51 6 49 1
|
| 146 |
+
52 7 50 1
|
| 147 |
+
53 7 51 1
|
| 148 |
+
54 9 52 1
|
| 149 |
+
55 10 53 1
|
| 150 |
+
56 11 54 1
|
| 151 |
+
57 12 55 1
|
| 152 |
+
58 13 56 1
|
| 153 |
+
59 14 57 1
|
| 154 |
+
60 15 58 1
|
| 155 |
+
61 15 59 1
|
| 156 |
+
62 16 60 1
|
| 157 |
+
63 17 61 1
|
| 158 |
+
64 17 62 1
|
| 159 |
+
65 19 63 1
|
| 160 |
+
66 20 64 1
|
| 161 |
+
67 21 65 1
|
| 162 |
+
68 22 66 1
|
| 163 |
+
69 23 67 1
|
| 164 |
+
70 25 68 1
|
| 165 |
+
71 26 69 1
|
| 166 |
+
72 27 70 1
|
| 167 |
+
73 27 71 1
|
| 168 |
+
74 27 72 1
|
| 169 |
+
75 28 73 1
|
| 170 |
+
76 28 74 1
|
| 171 |
+
77 28 75 1
|
| 172 |
+
78 30 76 1
|
| 173 |
+
79 31 77 1
|
| 174 |
+
80 32 78 1
|
| 175 |
+
81 33 79 1
|
| 176 |
+
82 35 80 1
|
| 177 |
+
83 38 81 1
|
| 178 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 179 |
+
1 IM1 1
|
| 180 |
+
|
1tcx/1tcx_ligand.sdf
ADDED
|
@@ -0,0 +1,168 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1tcx_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
80 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.0320 19.1690 3.6700 C 0 0 0 0 0
|
| 6 |
+
17.2640 18.5970 3.0080 C 0 0 0 0 0
|
| 7 |
+
15.4290 17.9750 4.3850 C 0 0 0 0 0
|
| 8 |
+
15.1010 19.6680 2.5830 C 0 0 0 0 0
|
| 9 |
+
15.5330 20.9730 5.2510 C 0 0 0 0 0
|
| 10 |
+
14.9560 23.0620 6.2390 C 0 0 0 0 0
|
| 11 |
+
15.7410 23.6020 7.4380 C 0 0 0 0 0
|
| 12 |
+
16.2490 22.4870 8.3460 C 0 0 0 0 0
|
| 13 |
+
17.6100 22.1560 8.3590 C 0 0 0 0 0
|
| 14 |
+
18.0550 21.1190 9.1810 C 0 0 0 0 0
|
| 15 |
+
17.1490 20.4110 9.9930 C 0 0 0 0 0
|
| 16 |
+
15.7970 20.7450 9.9780 C 0 0 0 0 0
|
| 17 |
+
15.3430 21.7870 9.1510 C 0 0 0 0 0
|
| 18 |
+
14.2390 24.1750 5.4160 C 0 0 0 0 0
|
| 19 |
+
13.3260 23.6540 4.3360 C 0 0 0 0 0
|
| 20 |
+
12.1530 24.5450 4.0370 C 0 0 0 0 0
|
| 21 |
+
11.3850 23.9130 2.8600 C 0 0 0 0 0
|
| 22 |
+
9.9830 24.4580 2.6170 C 0 0 0 0 0
|
| 23 |
+
9.7890 25.7470 2.1020 C 0 0 0 0 0
|
| 24 |
+
8.5010 26.2440 1.8800 C 0 0 0 0 0
|
| 25 |
+
7.3960 25.4520 2.1700 C 0 0 0 0 0
|
| 26 |
+
7.5900 24.1650 2.6840 C 0 0 0 0 0
|
| 27 |
+
8.8750 23.6660 2.9090 C 0 0 0 0 0
|
| 28 |
+
11.2680 24.6780 5.2890 C 0 0 0 0 0
|
| 29 |
+
9.7290 26.0560 6.5610 C 0 0 0 0 0
|
| 30 |
+
10.3910 26.7680 7.7500 C 0 0 0 0 0
|
| 31 |
+
9.4470 26.6250 8.8760 C 0 0 0 0 0
|
| 32 |
+
11.6420 26.1210 8.2630 C 0 0 0 0 0
|
| 33 |
+
8.6810 26.9950 5.9480 C 0 0 0 0 0
|
| 34 |
+
7.5050 28.2600 4.7230 C 0 0 0 0 0
|
| 35 |
+
6.6720 27.3110 5.3280 C 0 0 0 0 0
|
| 36 |
+
15.8970 22.2070 5.5140 N 0 0 0 0 0
|
| 37 |
+
10.6160 25.8120 5.4330 N 0 0 0 0 0
|
| 38 |
+
8.8080 28.0530 5.1270 N 0 0 0 0 0
|
| 39 |
+
7.4660 26.5120 6.1110 N 0 0 0 0 0
|
| 40 |
+
16.4370 20.1680 4.5570 O 0 0 0 0 0
|
| 41 |
+
14.4020 20.6100 5.6320 O 0 0 0 0 0
|
| 42 |
+
15.1250 24.9730 4.6860 O 0 0 0 0 0
|
| 43 |
+
11.1430 23.7870 6.1390 O 0 0 0 0 0
|
| 44 |
+
17.7858 19.3879 2.4692 H 0 0 0 0 0
|
| 45 |
+
17.9226 18.1784 3.7690 H 0 0 0 0 0
|
| 46 |
+
16.9692 17.8135 2.3099 H 0 0 0 0 0
|
| 47 |
+
16.1684 17.5471 5.0620 H 0 0 0 0 0
|
| 48 |
+
14.5566 18.2964 4.9540 H 0 0 0 0 0
|
| 49 |
+
15.1302 17.2265 3.6511 H 0 0 0 0 0
|
| 50 |
+
14.2029 20.0849 3.0387 H 0 0 0 0 0
|
| 51 |
+
15.6053 20.4386 2.0000 H 0 0 0 0 0
|
| 52 |
+
14.8276 18.8381 1.9313 H 0 0 0 0 0
|
| 53 |
+
14.0944 22.4645 6.5368 H 0 0 0 0 0
|
| 54 |
+
15.0736 24.2361 8.0216 H 0 0 0 0 0
|
| 55 |
+
16.6040 24.1492 7.0587 H 0 0 0 0 0
|
| 56 |
+
18.3151 22.7030 7.7331 H 0 0 0 0 0
|
| 57 |
+
19.1126 20.8555 9.1941 H 0 0 0 0 0
|
| 58 |
+
17.5048 19.6030 10.6322 H 0 0 0 0 0
|
| 59 |
+
15.0926 20.1997 10.6061 H 0 0 0 0 0
|
| 60 |
+
14.2853 22.0499 9.1366 H 0 0 0 0 0
|
| 61 |
+
13.7024 24.7127 6.1977 H 0 0 0 0 0
|
| 62 |
+
12.9258 22.7022 4.6851 H 0 0 0 0 0
|
| 63 |
+
13.9166 23.5829 3.4226 H 0 0 0 0 0
|
| 64 |
+
12.4744 25.5502 3.7643 H 0 0 0 0 0
|
| 65 |
+
11.2680 22.8561 3.0997 H 0 0 0 0 0
|
| 66 |
+
11.9616 24.1329 1.9616 H 0 0 0 0 0
|
| 67 |
+
10.6532 26.3700 1.8716 H 0 0 0 0 0
|
| 68 |
+
8.3639 27.2490 1.4809 H 0 0 0 0 0
|
| 69 |
+
6.3881 25.8299 1.9987 H 0 0 0 0 0
|
| 70 |
+
6.7250 23.5423 2.9123 H 0 0 0 0 0
|
| 71 |
+
9.0101 22.6619 3.3111 H 0 0 0 0 0
|
| 72 |
+
9.3594 25.1177 6.9747 H 0 0 0 0 0
|
| 73 |
+
10.6308 27.7767 7.4137 H 0 0 0 0 0
|
| 74 |
+
8.4969 27.0902 8.6133 H 0 0 0 0 0
|
| 75 |
+
9.2895 25.5667 9.0843 H 0 0 0 0 0
|
| 76 |
+
9.8600 27.1128 9.7589 H 0 0 0 0 0
|
| 77 |
+
11.4160 25.1071 8.5933 H 0 0 0 0 0
|
| 78 |
+
12.3853 26.0878 7.4664 H 0 0 0 0 0
|
| 79 |
+
12.0312 26.6992 9.1010 H 0 0 0 0 0
|
| 80 |
+
7.1751 29.0416 4.0386 H 0 0 0 0 0
|
| 81 |
+
5.5930 27.2234 5.2005 H 0 0 0 0 0
|
| 82 |
+
16.8085 22.5592 5.2217 H 0 0 0 0 0
|
| 83 |
+
10.7360 26.5431 4.7320 H 0 0 0 0 0
|
| 84 |
+
15.7663 25.3656 5.2828 H 0 0 0 0 0
|
| 85 |
+
1 36 1 0 0 0
|
| 86 |
+
1 4 1 0 0 0
|
| 87 |
+
1 3 1 0 0 0
|
| 88 |
+
1 2 1 0 0 0
|
| 89 |
+
36 5 1 0 0 0
|
| 90 |
+
5 37 2 0 0 0
|
| 91 |
+
5 32 1 0 0 0
|
| 92 |
+
32 6 1 0 0 0
|
| 93 |
+
6 14 1 0 0 0
|
| 94 |
+
6 7 1 0 0 0
|
| 95 |
+
7 8 1 0 0 0
|
| 96 |
+
8 13 4 0 0 0
|
| 97 |
+
8 9 4 0 0 0
|
| 98 |
+
9 10 4 0 0 0
|
| 99 |
+
10 11 4 0 0 0
|
| 100 |
+
11 12 4 0 0 0
|
| 101 |
+
12 13 4 0 0 0
|
| 102 |
+
14 38 1 0 0 0
|
| 103 |
+
14 15 1 0 0 0
|
| 104 |
+
15 16 1 0 0 0
|
| 105 |
+
16 24 1 0 0 0
|
| 106 |
+
16 17 1 0 0 0
|
| 107 |
+
17 18 1 0 0 0
|
| 108 |
+
18 23 4 0 0 0
|
| 109 |
+
18 19 4 0 0 0
|
| 110 |
+
19 20 4 0 0 0
|
| 111 |
+
20 21 4 0 0 0
|
| 112 |
+
21 22 4 0 0 0
|
| 113 |
+
22 23 4 0 0 0
|
| 114 |
+
24 39 2 0 0 0
|
| 115 |
+
24 33 1 0 0 0
|
| 116 |
+
33 25 1 0 0 0
|
| 117 |
+
25 29 1 0 0 0
|
| 118 |
+
25 26 1 0 0 0
|
| 119 |
+
26 28 1 0 0 0
|
| 120 |
+
26 27 1 0 0 0
|
| 121 |
+
29 35 4 0 0 0
|
| 122 |
+
29 34 4 0 0 0
|
| 123 |
+
34 30 4 0 0 0
|
| 124 |
+
30 31 4 0 0 0
|
| 125 |
+
31 35 4 0 0 0
|
| 126 |
+
2 40 1 0 0 0
|
| 127 |
+
2 41 1 0 0 0
|
| 128 |
+
2 42 1 0 0 0
|
| 129 |
+
3 43 1 0 0 0
|
| 130 |
+
3 44 1 0 0 0
|
| 131 |
+
3 45 1 0 0 0
|
| 132 |
+
4 46 1 0 0 0
|
| 133 |
+
4 47 1 0 0 0
|
| 134 |
+
4 48 1 0 0 0
|
| 135 |
+
6 49 1 0 0 0
|
| 136 |
+
7 50 1 0 0 0
|
| 137 |
+
7 51 1 0 0 0
|
| 138 |
+
9 52 1 0 0 0
|
| 139 |
+
10 53 1 0 0 0
|
| 140 |
+
11 54 1 0 0 0
|
| 141 |
+
12 55 1 0 0 0
|
| 142 |
+
13 56 1 0 0 0
|
| 143 |
+
14 57 1 0 0 0
|
| 144 |
+
15 58 1 0 0 0
|
| 145 |
+
15 59 1 0 0 0
|
| 146 |
+
16 60 1 0 0 0
|
| 147 |
+
17 61 1 0 0 0
|
| 148 |
+
17 62 1 0 0 0
|
| 149 |
+
19 63 1 0 0 0
|
| 150 |
+
20 64 1 0 0 0
|
| 151 |
+
21 65 1 0 0 0
|
| 152 |
+
22 66 1 0 0 0
|
| 153 |
+
23 67 1 0 0 0
|
| 154 |
+
25 68 1 0 0 0
|
| 155 |
+
26 69 1 0 0 0
|
| 156 |
+
27 70 1 0 0 0
|
| 157 |
+
27 71 1 0 0 0
|
| 158 |
+
27 72 1 0 0 0
|
| 159 |
+
28 73 1 0 0 0
|
| 160 |
+
28 74 1 0 0 0
|
| 161 |
+
28 75 1 0 0 0
|
| 162 |
+
30 76 1 0 0 0
|
| 163 |
+
31 77 1 0 0 0
|
| 164 |
+
32 78 1 0 0 0
|
| 165 |
+
33 79 1 0 0 0
|
| 166 |
+
38 80 1 0 0 0
|
| 167 |
+
M END
|
| 168 |
+
$$$$
|
1tcx/1tcx_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tcx/1tcx_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ea4/2ea4_ligand.mol2
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:58 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ea4_ligand
|
| 7 |
+
45 46 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 16.3610 30.3960 16.9690 C.ar 1 F79 0.0628
|
| 14 |
+
2 C2 17.8300 30.1800 16.8890 C.ar 1 F79 0.0483
|
| 15 |
+
3 C3 18.7160 31.2370 16.3690 C.ar 1 F79 0.0938
|
| 16 |
+
4 C4 18.1230 32.5150 15.9270 C.ar 1 F79 -0.0264
|
| 17 |
+
5 C5 16.6980 32.6900 16.0180 C.ar 1 F79 -0.0809
|
| 18 |
+
6 C6 15.8390 31.6630 16.5230 C.ar 1 F79 -0.0586
|
| 19 |
+
7 C7 18.9380 33.6770 15.3740 C.3 1 F79 -0.0309
|
| 20 |
+
8 C8 19.9380 34.2230 16.3910 C.3 1 F79 -0.0591
|
| 21 |
+
9 O9 20.1480 31.0370 16.2930 O.3 1 F79 -0.3169
|
| 22 |
+
10 C10 20.6940 30.6340 15.0020 C.3 1 F79 0.1091
|
| 23 |
+
11 C11 20.9120 29.1130 14.8900 C.3 1 F79 -0.0070
|
| 24 |
+
12 N12 21.5930 28.5160 16.0260 N.4 1 F79 0.2204
|
| 25 |
+
13 C13 18.4290 28.9110 17.3260 C.2 1 F79 0.0467
|
| 26 |
+
14 O14 18.0100 27.8400 16.6580 O.co2 1 F79 -0.5700
|
| 27 |
+
15 O15 19.2470 28.8340 18.1870 O.co2 1 F79 -0.5700
|
| 28 |
+
16 N16 15.4940 29.4090 17.4530 N.am 1 F79 -0.1905
|
| 29 |
+
17 S17 14.8070 29.4450 18.9740 S.o2 1 F79 0.0872
|
| 30 |
+
18 C18 16.1880 29.1670 20.0460 C.ar 1 F79 0.1100
|
| 31 |
+
19 O19 13.9390 28.3020 19.0560 O.2 1 F79 -0.1452
|
| 32 |
+
20 O20 14.2540 30.7540 19.2450 O.2 1 F79 -0.1452
|
| 33 |
+
21 C21 16.6690 27.8350 20.2040 C.ar 1 F79 -0.0365
|
| 34 |
+
22 C22 17.7870 27.5960 21.0380 C.ar 1 F79 -0.0263
|
| 35 |
+
23 C23 18.3900 28.6960 21.6900 C.ar 1 F79 0.1325
|
| 36 |
+
24 C24 17.9190 30.0150 21.5430 C.ar 1 F79 -0.0263
|
| 37 |
+
25 C25 16.8070 30.2520 20.7110 C.ar 1 F79 -0.0365
|
| 38 |
+
26 F26 19.4400 28.4790 22.4690 F 1 F79 -0.1834
|
| 39 |
+
27 H1 16.2618 33.6281 15.6943 H 1 F79 0.0509
|
| 40 |
+
28 H2 14.7710 31.8422 16.5712 H 1 F79 0.0383
|
| 41 |
+
29 H3 18.2500 34.4855 15.0860 H 1 F79 0.0370
|
| 42 |
+
30 H4 19.4893 33.3313 14.4871 H 1 F79 0.0370
|
| 43 |
+
31 H5 20.4982 35.0569 15.9430 H 1 F79 0.0246
|
| 44 |
+
32 H6 20.6377 33.4256 16.6818 H 1 F79 0.0246
|
| 45 |
+
33 H7 19.3984 34.5798 17.2807 H 1 F79 0.0246
|
| 46 |
+
34 H8 21.6607 31.1384 14.8572 H 1 F79 0.0667
|
| 47 |
+
35 H9 19.9951 30.9471 14.2124 H 1 F79 0.0667
|
| 48 |
+
36 H10 21.5115 28.9174 13.9887 H 1 F79 0.0840
|
| 49 |
+
37 H11 19.9282 28.6317 14.7877 H 1 F79 0.0840
|
| 50 |
+
38 H12 21.6950 27.5248 15.8736 H 1 F79 0.1995
|
| 51 |
+
39 H13 21.0528 28.6735 16.8623 H 1 F79 0.1995
|
| 52 |
+
40 H14 22.5037 28.9354 16.1302 H 1 F79 0.1995
|
| 53 |
+
41 H15 15.2739 28.6392 16.8539 H 1 F79 0.2157
|
| 54 |
+
42 H16 16.1834 27.0131 19.6905 H 1 F79 0.0627
|
| 55 |
+
43 H17 18.1724 26.5920 21.1739 H 1 F79 0.0604
|
| 56 |
+
44 H18 18.4039 30.8343 22.0613 H 1 F79 0.0604
|
| 57 |
+
45 H19 16.4279 31.2592 20.5811 H 1 F79 0.0627
|
| 58 |
+
@<TRIPOS>BOND
|
| 59 |
+
1 1 2 ar
|
| 60 |
+
2 1 6 ar
|
| 61 |
+
3 1 16 1
|
| 62 |
+
4 2 3 ar
|
| 63 |
+
5 2 13 1
|
| 64 |
+
6 3 4 ar
|
| 65 |
+
7 3 9 1
|
| 66 |
+
8 4 5 ar
|
| 67 |
+
9 4 7 1
|
| 68 |
+
10 5 6 ar
|
| 69 |
+
11 7 8 1
|
| 70 |
+
12 9 10 1
|
| 71 |
+
13 10 11 1
|
| 72 |
+
14 11 12 1
|
| 73 |
+
15 13 14 ar
|
| 74 |
+
16 13 15 ar
|
| 75 |
+
17 16 17 am
|
| 76 |
+
18 17 18 1
|
| 77 |
+
19 17 19 2
|
| 78 |
+
20 17 20 2
|
| 79 |
+
21 18 21 ar
|
| 80 |
+
22 18 25 ar
|
| 81 |
+
23 21 22 ar
|
| 82 |
+
24 22 23 ar
|
| 83 |
+
25 23 24 ar
|
| 84 |
+
26 23 26 1
|
| 85 |
+
27 24 25 ar
|
| 86 |
+
28 5 27 1
|
| 87 |
+
29 6 28 1
|
| 88 |
+
30 7 29 1
|
| 89 |
+
31 7 30 1
|
| 90 |
+
32 8 31 1
|
| 91 |
+
33 8 32 1
|
| 92 |
+
34 8 33 1
|
| 93 |
+
35 10 34 1
|
| 94 |
+
36 10 35 1
|
| 95 |
+
37 11 36 1
|
| 96 |
+
38 11 37 1
|
| 97 |
+
39 12 38 1
|
| 98 |
+
40 12 39 1
|
| 99 |
+
41 12 40 1
|
| 100 |
+
42 16 41 1
|
| 101 |
+
43 21 42 1
|
| 102 |
+
44 22 43 1
|
| 103 |
+
45 24 44 1
|
| 104 |
+
46 25 45 1
|
| 105 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 106 |
+
1 F79 1
|
| 107 |
+
|
2ea4/2ea4_ligand.sdf
ADDED
|
@@ -0,0 +1,99 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ea4_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
46 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.3610 30.3960 16.9690 C 0 0 0 0 0
|
| 6 |
+
17.8300 30.1800 16.8890 C 0 0 0 0 0
|
| 7 |
+
18.7160 31.2370 16.3690 C 0 0 0 0 0
|
| 8 |
+
18.1230 32.5150 15.9270 C 0 0 0 0 0
|
| 9 |
+
16.6980 32.6900 16.0180 C 0 0 0 0 0
|
| 10 |
+
15.8390 31.6630 16.5230 C 0 0 0 0 0
|
| 11 |
+
18.9380 33.6770 15.3740 C 0 0 0 0 0
|
| 12 |
+
19.9380 34.2230 16.3910 C 0 0 0 0 0
|
| 13 |
+
20.1480 31.0370 16.2930 O 0 0 0 0 0
|
| 14 |
+
20.6940 30.6340 15.0020 C 0 0 0 0 0
|
| 15 |
+
20.9120 29.1130 14.8900 C 0 0 0 0 0
|
| 16 |
+
21.5930 28.5160 16.0260 N 0 3 0 0 0
|
| 17 |
+
18.4290 28.9110 17.3260 C 0 0 0 0 0
|
| 18 |
+
18.0100 27.8400 16.6580 O 0 0 0 0 0
|
| 19 |
+
19.2470 28.8340 18.1870 O 0 0 0 0 0
|
| 20 |
+
15.4940 29.4090 17.4530 N 0 0 0 0 0
|
| 21 |
+
14.8070 29.4450 18.9740 S 0 0 0 0 0
|
| 22 |
+
16.1880 29.1670 20.0460 C 0 0 0 0 0
|
| 23 |
+
13.9390 28.3020 19.0560 O 0 0 0 0 0
|
| 24 |
+
14.2540 30.7540 19.2450 O 0 0 0 0 0
|
| 25 |
+
16.6690 27.8350 20.2040 C 0 0 0 0 0
|
| 26 |
+
17.7870 27.5960 21.0380 C 0 0 0 0 0
|
| 27 |
+
18.3900 28.6960 21.6900 C 0 0 0 0 0
|
| 28 |
+
17.9190 30.0150 21.5430 C 0 0 0 0 0
|
| 29 |
+
16.8070 30.2520 20.7110 C 0 0 0 0 0
|
| 30 |
+
19.4400 28.4790 22.4690 F 0 0 0 0 0
|
| 31 |
+
16.2594 33.6333 15.6925 H 0 0 0 0 0
|
| 32 |
+
14.7651 31.8432 16.5714 H 0 0 0 0 0
|
| 33 |
+
18.2478 34.4800 15.1152 H 0 0 0 0 0
|
| 34 |
+
19.4977 33.3159 14.5112 H 0 0 0 0 0
|
| 35 |
+
19.4021 34.5762 17.2720 H 0 0 0 0 0
|
| 36 |
+
20.6307 33.4319 16.6783 H 0 0 0 0 0
|
| 37 |
+
20.4924 35.0492 15.9460 H 0 0 0 0 0
|
| 38 |
+
21.6635 31.1182 14.8854 H 0 0 0 0 0
|
| 39 |
+
19.9783 30.9247 14.2330 H 0 0 0 0 0
|
| 40 |
+
21.5418 28.9448 14.0164 H 0 0 0 0 0
|
| 41 |
+
19.9255 28.6530 14.8320 H 0 0 0 0 0
|
| 42 |
+
21.6956 27.5131 15.8707 H 0 0 0 0 0
|
| 43 |
+
22.5143 28.9411 16.1304 H 0 0 0 0 0
|
| 44 |
+
21.0455 28.6761 16.8716 H 0 0 0 0 0
|
| 45 |
+
17.3541 28.1053 16.0092 H 0 0 0 0 0
|
| 46 |
+
15.2695 28.6238 16.8419 H 0 0 0 0 0
|
| 47 |
+
16.1807 27.0085 19.6877 H 0 0 0 0 0
|
| 48 |
+
18.1745 26.5864 21.1746 H 0 0 0 0 0
|
| 49 |
+
18.4066 30.8388 22.0642 H 0 0 0 0 0
|
| 50 |
+
16.4258 31.2648 20.5803 H 0 0 0 0 0
|
| 51 |
+
1 2 4 0 0 0
|
| 52 |
+
1 6 4 0 0 0
|
| 53 |
+
1 16 1 0 0 0
|
| 54 |
+
2 3 4 0 0 0
|
| 55 |
+
2 13 1 0 0 0
|
| 56 |
+
3 4 4 0 0 0
|
| 57 |
+
3 9 1 0 0 0
|
| 58 |
+
4 5 4 0 0 0
|
| 59 |
+
4 7 1 0 0 0
|
| 60 |
+
5 6 4 0 0 0
|
| 61 |
+
7 8 1 0 0 0
|
| 62 |
+
9 10 1 0 0 0
|
| 63 |
+
10 11 1 0 0 0
|
| 64 |
+
11 12 1 0 0 0
|
| 65 |
+
13 14 1 0 0 0
|
| 66 |
+
13 15 2 0 0 0
|
| 67 |
+
16 17 1 0 0 0
|
| 68 |
+
17 18 1 0 0 0
|
| 69 |
+
17 19 2 0 0 0
|
| 70 |
+
17 20 2 0 0 0
|
| 71 |
+
18 21 4 0 0 0
|
| 72 |
+
18 25 4 0 0 0
|
| 73 |
+
21 22 4 0 0 0
|
| 74 |
+
22 23 4 0 0 0
|
| 75 |
+
23 24 4 0 0 0
|
| 76 |
+
23 26 1 0 0 0
|
| 77 |
+
24 25 4 0 0 0
|
| 78 |
+
5 27 1 0 0 0
|
| 79 |
+
6 28 1 0 0 0
|
| 80 |
+
7 29 1 0 0 0
|
| 81 |
+
7 30 1 0 0 0
|
| 82 |
+
8 31 1 0 0 0
|
| 83 |
+
8 32 1 0 0 0
|
| 84 |
+
8 33 1 0 0 0
|
| 85 |
+
10 34 1 0 0 0
|
| 86 |
+
10 35 1 0 0 0
|
| 87 |
+
11 36 1 0 0 0
|
| 88 |
+
11 37 1 0 0 0
|
| 89 |
+
12 38 1 0 0 0
|
| 90 |
+
12 39 1 0 0 0
|
| 91 |
+
12 40 1 0 0 0
|
| 92 |
+
14 41 1 0 0 0
|
| 93 |
+
16 42 1 0 0 0
|
| 94 |
+
21 43 1 0 0 0
|
| 95 |
+
22 44 1 0 0 0
|
| 96 |
+
24 45 1 0 0 0
|
| 97 |
+
25 46 1 0 0 0
|
| 98 |
+
M END
|
| 99 |
+
$$$$
|
2ea4/2ea4_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ea4/2ea4_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2frd/2frd_ligand.mol2
ADDED
|
@@ -0,0 +1,160 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:29 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2frd_ligand
|
| 7 |
+
70 74 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O3 -7.6530 6.4030 25.2500 O.3 1 NON -0.1319
|
| 14 |
+
2 PA -7.7190 6.4160 26.8630 P.3 1 NON 0.2972
|
| 15 |
+
3 O1A -6.9600 5.2840 27.4450 O.co2 1 NON -0.6127
|
| 16 |
+
4 O2A -7.2640 7.7170 27.4120 O.co2 1 NON -0.6127
|
| 17 |
+
5 O5B -9.2940 6.2150 27.1210 O.3 1 NON -0.2476
|
| 18 |
+
6 C5B -9.9500 5.0970 26.5680 C.3 1 NON 0.1128
|
| 19 |
+
7 C4B -11.1040 5.4780 25.6390 C.3 1 NON 0.1189
|
| 20 |
+
8 O4B -12.2340 5.7990 26.4200 O.3 1 NON -0.3364
|
| 21 |
+
9 C3B -10.8840 6.6600 24.7010 C.3 1 NON 0.1149
|
| 22 |
+
10 O3B -10.8950 6.2050 23.3750 O.3 1 NON -0.3864
|
| 23 |
+
11 C2B -12.0490 7.5960 24.9260 C.3 1 NON 0.1385
|
| 24 |
+
12 O2B -12.6700 7.9400 23.7120 O.3 1 NON -0.3836
|
| 25 |
+
13 C1B -13.0000 6.8190 25.8200 C.3 1 NON 0.2010
|
| 26 |
+
14 N9A -13.6390 7.6290 26.8800 N.pl3 1 NON -0.1919
|
| 27 |
+
15 C8A -13.0350 8.4320 27.8180 C.2 1 NON 0.1123
|
| 28 |
+
16 N7A -13.9940 8.9760 28.6070 N.2 1 NON -0.2958
|
| 29 |
+
17 C5A -15.2040 8.5200 28.1990 C.ar 1 NON 0.1045
|
| 30 |
+
18 C6A -16.5120 8.7370 28.6450 C.ar 1 NON 0.1298
|
| 31 |
+
19 N6A -16.7400 9.4820 29.7220 N.pl3 1 NON -0.3152
|
| 32 |
+
20 N1A -17.5690 8.1090 28.0040 N.ar 1 NON -0.2698
|
| 33 |
+
21 C2A -17.3260 7.2710 26.9300 C.ar 1 NON 0.0533
|
| 34 |
+
22 N3A -16.0310 7.0610 26.4990 N.ar 1 NON -0.2714
|
| 35 |
+
23 C4A -14.9890 7.6700 27.1190 C.ar 1 NON 0.1613
|
| 36 |
+
24 PN -6.6880 5.4570 24.3710 P.3 1 NON 0.2972
|
| 37 |
+
25 O1N -7.3310 4.1470 24.1520 O.co2 1 NON -0.6127
|
| 38 |
+
26 O2N -5.3160 5.5110 24.9200 O.co2 1 NON -0.6127
|
| 39 |
+
27 O5D -6.7100 6.2550 22.9780 O.3 1 NON -0.2476
|
| 40 |
+
28 C5D -7.9180 6.5970 22.3400 C.3 1 NON 0.1127
|
| 41 |
+
29 C4D -7.6220 6.9500 20.8890 C.3 1 NON 0.1175
|
| 42 |
+
30 O4D -6.4040 7.6710 20.8190 O.3 1 NON -0.3489
|
| 43 |
+
31 C3D -7.4740 5.7110 20.0120 C.3 1 NON 0.1134
|
| 44 |
+
32 O3D -8.5890 5.5400 19.1630 O.3 1 NON -0.3864
|
| 45 |
+
33 C2D -6.2030 5.9340 19.2140 C.3 1 NON 0.1245
|
| 46 |
+
34 O2D -6.4690 6.0220 17.8330 O.3 1 NON -0.3851
|
| 47 |
+
35 C1D -5.6130 7.2440 19.7250 C.3 1 NON 0.1576
|
| 48 |
+
36 N1N -4.1980 7.0350 20.1060 N.ar 1 NON -0.2936
|
| 49 |
+
37 C2N -3.2100 7.6440 19.3740 C.ar 1 NON 0.0671
|
| 50 |
+
38 C3N -1.8690 7.4550 19.7060 C.ar 1 NON 0.1587
|
| 51 |
+
39 C7N -0.8020 8.0780 18.8440 C.2 1 NON 0.3690
|
| 52 |
+
40 O7N -1.0960 8.4000 17.5010 O.2 1 NON -0.2307
|
| 53 |
+
41 N7N 0.4060 8.3230 19.3440 N.am 1 NON -0.2274
|
| 54 |
+
42 C4N -1.5460 6.6350 20.7880 C.ar 1 NON 0.0203
|
| 55 |
+
43 C5N -2.5530 6.0190 21.5210 C.ar 1 NON 0.0100
|
| 56 |
+
44 C6N -3.8810 6.2280 21.1690 C.ar 1 NON 0.0432
|
| 57 |
+
45 H1 -10.3494 4.4837 27.3892 H 1 NON 0.0648
|
| 58 |
+
46 H2 -9.2179 4.5097 25.9943 H 1 NON 0.0648
|
| 59 |
+
47 H3 -11.3268 4.5968 25.0195 H 1 NON 0.0651
|
| 60 |
+
48 H4 -9.9309 7.1631 24.9214 H 1 NON 0.0648
|
| 61 |
+
49 H5 -10.7581 6.9395 22.7882 H 1 NON 0.2100
|
| 62 |
+
50 H6 -11.7109 8.5132 25.4304 H 1 NON 0.0676
|
| 63 |
+
51 H7 -12.9915 7.1530 23.2879 H 1 NON 0.2101
|
| 64 |
+
52 H8 -13.7919 6.3769 25.1976 H 1 NON 0.0996
|
| 65 |
+
53 H9 -11.9636 8.6029 27.9118 H 1 NON 0.1349
|
| 66 |
+
54 H10 -17.7054 9.6380 30.0453 H 1 NON 0.1820
|
| 67 |
+
55 H11 -15.9513 9.9033 30.2332 H 1 NON 0.1820
|
| 68 |
+
56 H12 -18.1514 6.7799 26.4275 H 1 NON 0.0996
|
| 69 |
+
57 H13 -8.3717 7.4620 22.8460 H 1 NON 0.0648
|
| 70 |
+
58 H14 -8.6115 5.7440 22.3791 H 1 NON 0.0648
|
| 71 |
+
59 H15 -8.4433 7.5704 20.5009 H 1 NON 0.0650
|
| 72 |
+
60 H16 -7.3694 4.8158 20.6427 H 1 NON 0.0647
|
| 73 |
+
61 H17 -8.6753 6.2993 18.5986 H 1 NON 0.2100
|
| 74 |
+
62 H18 -5.4995 5.1072 19.3916 H 1 NON 0.0660
|
| 75 |
+
63 H19 -6.8725 5.2144 17.5373 H 1 NON 0.2101
|
| 76 |
+
64 H20 -5.6563 8.0039 18.9308 H 1 NON 0.0811
|
| 77 |
+
65 H21 -3.4734 8.2754 18.5332 H 1 NON 0.1162
|
| 78 |
+
66 H22 1.1111 8.7367 18.7680 H 1 NON 0.2875
|
| 79 |
+
67 H23 0.6091 8.0935 20.2959 H 1 NON 0.2875
|
| 80 |
+
68 H24 -0.5077 6.4783 21.0571 H 1 NON 0.0911
|
| 81 |
+
69 H25 -2.3046 5.3803 22.3609 H 1 NON 0.0924
|
| 82 |
+
70 H26 -4.6708 5.7506 21.7376 H 1 NON 0.1187
|
| 83 |
+
@<TRIPOS>BOND
|
| 84 |
+
1 1 2 1
|
| 85 |
+
2 1 24 1
|
| 86 |
+
3 2 3 ar
|
| 87 |
+
4 2 4 ar
|
| 88 |
+
5 2 5 1
|
| 89 |
+
6 5 6 1
|
| 90 |
+
7 6 7 1
|
| 91 |
+
8 7 8 1
|
| 92 |
+
9 7 9 1
|
| 93 |
+
10 8 13 1
|
| 94 |
+
11 9 10 1
|
| 95 |
+
12 9 11 1
|
| 96 |
+
13 11 12 1
|
| 97 |
+
14 11 13 1
|
| 98 |
+
15 13 14 1
|
| 99 |
+
16 14 15 1
|
| 100 |
+
17 14 23 1
|
| 101 |
+
18 15 16 2
|
| 102 |
+
19 16 17 1
|
| 103 |
+
20 17 18 ar
|
| 104 |
+
21 17 23 ar
|
| 105 |
+
22 18 19 1
|
| 106 |
+
23 18 20 ar
|
| 107 |
+
24 20 21 ar
|
| 108 |
+
25 21 22 ar
|
| 109 |
+
26 22 23 ar
|
| 110 |
+
27 24 25 ar
|
| 111 |
+
28 24 26 ar
|
| 112 |
+
29 24 27 1
|
| 113 |
+
30 27 28 1
|
| 114 |
+
31 28 29 1
|
| 115 |
+
32 29 30 1
|
| 116 |
+
33 29 31 1
|
| 117 |
+
34 30 35 1
|
| 118 |
+
35 31 32 1
|
| 119 |
+
36 31 33 1
|
| 120 |
+
37 33 34 1
|
| 121 |
+
38 33 35 1
|
| 122 |
+
39 35 36 1
|
| 123 |
+
40 36 37 ar
|
| 124 |
+
41 36 44 ar
|
| 125 |
+
42 37 38 ar
|
| 126 |
+
43 38 39 1
|
| 127 |
+
44 38 42 ar
|
| 128 |
+
45 39 40 2
|
| 129 |
+
46 39 41 am
|
| 130 |
+
47 42 43 ar
|
| 131 |
+
48 43 44 ar
|
| 132 |
+
49 6 45 1
|
| 133 |
+
50 6 46 1
|
| 134 |
+
51 7 47 1
|
| 135 |
+
52 9 48 1
|
| 136 |
+
53 10 49 1
|
| 137 |
+
54 11 50 1
|
| 138 |
+
55 12 51 1
|
| 139 |
+
56 13 52 1
|
| 140 |
+
57 15 53 1
|
| 141 |
+
58 19 54 1
|
| 142 |
+
59 19 55 1
|
| 143 |
+
60 21 56 1
|
| 144 |
+
61 28 57 1
|
| 145 |
+
62 28 58 1
|
| 146 |
+
63 29 59 1
|
| 147 |
+
64 31 60 1
|
| 148 |
+
65 32 61 1
|
| 149 |
+
66 33 62 1
|
| 150 |
+
67 34 63 1
|
| 151 |
+
68 35 64 1
|
| 152 |
+
69 37 65 1
|
| 153 |
+
70 41 66 1
|
| 154 |
+
71 41 67 1
|
| 155 |
+
72 42 68 1
|
| 156 |
+
73 43 69 1
|
| 157 |
+
74 44 70 1
|
| 158 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 159 |
+
1 NON 1
|
| 160 |
+
|
2frd/2frd_ligand.sdf
ADDED
|
@@ -0,0 +1,154 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2frd_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
72 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.6530 6.4030 25.2500 O 0 0 0 0 0
|
| 6 |
+
-7.7190 6.4160 26.8630 P 0 0 0 0 0
|
| 7 |
+
-6.9600 5.2840 27.4450 O 0 0 0 0 0
|
| 8 |
+
-7.2640 7.7170 27.4120 O 0 0 0 0 0
|
| 9 |
+
-9.2940 6.2150 27.1210 O 0 0 0 0 0
|
| 10 |
+
-9.9500 5.0970 26.5680 C 0 0 0 0 0
|
| 11 |
+
-11.1040 5.4780 25.6390 C 0 0 0 0 0
|
| 12 |
+
-12.2340 5.7990 26.4200 O 0 0 0 0 0
|
| 13 |
+
-10.8840 6.6600 24.7010 C 0 0 0 0 0
|
| 14 |
+
-10.8950 6.2050 23.3750 O 0 0 0 0 0
|
| 15 |
+
-12.0490 7.5960 24.9260 C 0 0 0 0 0
|
| 16 |
+
-12.6700 7.9400 23.7120 O 0 0 0 0 0
|
| 17 |
+
-13.0000 6.8190 25.8200 C 0 0 0 0 0
|
| 18 |
+
-13.6390 7.6290 26.8800 N 0 0 0 0 0
|
| 19 |
+
-13.0350 8.4320 27.8180 C 0 0 0 0 0
|
| 20 |
+
-13.9940 8.9760 28.6070 N 0 0 0 0 0
|
| 21 |
+
-15.2040 8.5200 28.1990 C 0 0 0 0 0
|
| 22 |
+
-16.5120 8.7370 28.6450 C 0 0 0 0 0
|
| 23 |
+
-16.7400 9.4820 29.7220 N 0 0 0 0 0
|
| 24 |
+
-17.5690 8.1090 28.0040 N 0 0 0 0 0
|
| 25 |
+
-17.3260 7.2710 26.9300 C 0 0 0 0 0
|
| 26 |
+
-16.0310 7.0610 26.4990 N 0 0 0 0 0
|
| 27 |
+
-14.9890 7.6700 27.1190 C 0 0 0 0 0
|
| 28 |
+
-6.6880 5.4570 24.3710 P 0 0 0 0 0
|
| 29 |
+
-7.3310 4.1470 24.1520 O 0 0 0 0 0
|
| 30 |
+
-5.3160 5.5110 24.9200 O 0 0 0 0 0
|
| 31 |
+
-6.7100 6.2550 22.9780 O 0 0 0 0 0
|
| 32 |
+
-7.9180 6.5970 22.3400 C 0 0 0 0 0
|
| 33 |
+
-7.6220 6.9500 20.8890 C 0 0 0 0 0
|
| 34 |
+
-6.4040 7.6710 20.8190 O 0 0 0 0 0
|
| 35 |
+
-7.4740 5.7110 20.0120 C 0 0 0 0 0
|
| 36 |
+
-8.5890 5.5400 19.1630 O 0 0 0 0 0
|
| 37 |
+
-6.2030 5.9340 19.2140 C 0 0 0 0 0
|
| 38 |
+
-6.4690 6.0220 17.8330 O 0 0 0 0 0
|
| 39 |
+
-5.6130 7.2440 19.7250 C 0 0 0 0 0
|
| 40 |
+
-4.1980 7.0350 20.1060 N 0 0 0 0 0
|
| 41 |
+
-3.2100 7.6440 19.3740 C 0 0 0 0 0
|
| 42 |
+
-1.8690 7.4550 19.7060 C 0 0 0 0 0
|
| 43 |
+
-0.8020 8.0780 18.8440 C 0 0 0 0 0
|
| 44 |
+
-1.0960 8.4000 17.5010 O 0 0 0 0 0
|
| 45 |
+
0.4060 8.3230 19.3440 N 0 0 0 0 0
|
| 46 |
+
-1.5460 6.6350 20.7880 C 0 0 0 0 0
|
| 47 |
+
-2.5530 6.0190 21.5210 C 0 0 0 0 0
|
| 48 |
+
-3.8810 6.2280 21.1690 C 0 0 0 0 0
|
| 49 |
+
-7.7746 8.4266 27.0153 H 0 0 0 0 0
|
| 50 |
+
-10.3653 4.5157 27.3912 H 0 0 0 0 0
|
| 51 |
+
-9.2198 4.5421 25.9790 H 0 0 0 0 0
|
| 52 |
+
-11.2177 4.6001 25.0031 H 0 0 0 0 0
|
| 53 |
+
-9.9315 7.1557 24.8886 H 0 0 0 0 0
|
| 54 |
+
-10.7567 6.9472 22.7820 H 0 0 0 0 0
|
| 55 |
+
-11.7338 8.5374 25.3759 H 0 0 0 0 0
|
| 56 |
+
-13.4041 8.5336 23.8863 H 0 0 0 0 0
|
| 57 |
+
-13.8191 6.4463 25.2050 H 0 0 0 0 0
|
| 58 |
+
-11.9626 8.6031 27.9119 H 0 0 0 0 0
|
| 59 |
+
-15.9589 9.8992 30.2282 H 0 0 0 0 0
|
| 60 |
+
-17.6960 9.6365 30.0422 H 0 0 0 0 0
|
| 61 |
+
-18.1560 6.7771 26.4247 H 0 0 0 0 0
|
| 62 |
+
-5.0415 6.4272 25.0028 H 0 0 0 0 0
|
| 63 |
+
-8.3732 7.4503 22.8428 H 0 0 0 0 0
|
| 64 |
+
-8.6097 5.7557 22.3823 H 0 0 0 0 0
|
| 65 |
+
-8.4630 7.5409 20.5263 H 0 0 0 0 0
|
| 66 |
+
-7.4208 4.8019 20.6110 H 0 0 0 0 0
|
| 67 |
+
-8.4637 4.7538 18.6266 H 0 0 0 0 0
|
| 68 |
+
-5.5138 5.0993 19.3422 H 0 0 0 0 0
|
| 69 |
+
-5.6466 6.1627 17.3582 H 0 0 0 0 0
|
| 70 |
+
-5.6245 8.0168 18.9564 H 0 0 0 0 0
|
| 71 |
+
-3.4749 8.2789 18.5285 H 0 0 0 0 0
|
| 72 |
+
1.1250 8.7454 18.7566 H 0 0 0 0 0
|
| 73 |
+
0.6133 8.0885 20.3148 H 0 0 0 0 0
|
| 74 |
+
-0.5019 6.4775 21.0586 H 0 0 0 0 0
|
| 75 |
+
-2.3032 5.3768 22.3656 H 0 0 0 0 0
|
| 76 |
+
-4.6752 5.7480 21.7408 H 0 0 0 0 0
|
| 77 |
+
1 2 1 0 0 0
|
| 78 |
+
1 24 1 0 0 0
|
| 79 |
+
2 3 2 0 0 0
|
| 80 |
+
2 4 1 0 0 0
|
| 81 |
+
2 5 1 0 0 0
|
| 82 |
+
5 6 1 0 0 0
|
| 83 |
+
6 7 1 0 0 0
|
| 84 |
+
7 8 1 0 0 0
|
| 85 |
+
7 9 1 0 0 0
|
| 86 |
+
8 13 1 0 0 0
|
| 87 |
+
9 10 1 0 0 0
|
| 88 |
+
9 11 1 0 0 0
|
| 89 |
+
11 12 1 0 0 0
|
| 90 |
+
11 13 1 0 0 0
|
| 91 |
+
13 14 1 0 0 0
|
| 92 |
+
14 15 4 0 0 0
|
| 93 |
+
14 23 4 0 0 0
|
| 94 |
+
15 16 4 0 0 0
|
| 95 |
+
16 17 4 0 0 0
|
| 96 |
+
17 18 4 0 0 0
|
| 97 |
+
17 23 4 0 0 0
|
| 98 |
+
18 19 1 0 0 0
|
| 99 |
+
18 20 4 0 0 0
|
| 100 |
+
20 21 4 0 0 0
|
| 101 |
+
21 22 4 0 0 0
|
| 102 |
+
22 23 4 0 0 0
|
| 103 |
+
24 25 2 0 0 0
|
| 104 |
+
24 26 1 0 0 0
|
| 105 |
+
24 27 1 0 0 0
|
| 106 |
+
27 28 1 0 0 0
|
| 107 |
+
28 29 1 0 0 0
|
| 108 |
+
29 30 1 0 0 0
|
| 109 |
+
29 31 1 0 0 0
|
| 110 |
+
30 35 1 0 0 0
|
| 111 |
+
31 32 1 0 0 0
|
| 112 |
+
31 33 1 0 0 0
|
| 113 |
+
33 34 1 0 0 0
|
| 114 |
+
33 35 1 0 0 0
|
| 115 |
+
35 36 1 0 0 0
|
| 116 |
+
36 37 4 0 0 0
|
| 117 |
+
36 44 4 0 0 0
|
| 118 |
+
37 38 4 0 0 0
|
| 119 |
+
38 39 1 0 0 0
|
| 120 |
+
38 42 4 0 0 0
|
| 121 |
+
39 40 2 0 0 0
|
| 122 |
+
39 41 1 0 0 0
|
| 123 |
+
42 43 4 0 0 0
|
| 124 |
+
43 44 4 0 0 0
|
| 125 |
+
4 45 1 0 0 0
|
| 126 |
+
6 46 1 0 0 0
|
| 127 |
+
6 47 1 0 0 0
|
| 128 |
+
7 48 1 0 0 0
|
| 129 |
+
9 49 1 0 0 0
|
| 130 |
+
10 50 1 0 0 0
|
| 131 |
+
11 51 1 0 0 0
|
| 132 |
+
12 52 1 0 0 0
|
| 133 |
+
13 53 1 0 0 0
|
| 134 |
+
15 54 1 0 0 0
|
| 135 |
+
19 55 1 0 0 0
|
| 136 |
+
19 56 1 0 0 0
|
| 137 |
+
21 57 1 0 0 0
|
| 138 |
+
26 58 1 0 0 0
|
| 139 |
+
28 59 1 0 0 0
|
| 140 |
+
28 60 1 0 0 0
|
| 141 |
+
29 61 1 0 0 0
|
| 142 |
+
31 62 1 0 0 0
|
| 143 |
+
32 63 1 0 0 0
|
| 144 |
+
33 64 1 0 0 0
|
| 145 |
+
34 65 1 0 0 0
|
| 146 |
+
35 66 1 0 0 0
|
| 147 |
+
37 67 1 0 0 0
|
| 148 |
+
41 68 1 0 0 0
|
| 149 |
+
41 69 1 0 0 0
|
| 150 |
+
42 70 1 0 0 0
|
| 151 |
+
43 71 1 0 0 0
|
| 152 |
+
44 72 1 0 0 0
|
| 153 |
+
M END
|
| 154 |
+
$$$$
|
2frd/2frd_protein_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2g1q/2g1q_ligand.mol2
ADDED
|
@@ -0,0 +1,124 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2g1q_ligand
|
| 7 |
+
53 55 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 22.1460 16.5720 105.4300 C.ar 1 N9H 0.1262
|
| 14 |
+
2 C2 21.0310 16.5870 106.3280 C.ar 1 N9H -0.0241
|
| 15 |
+
3 C3 20.8720 15.4240 107.1610 C.ar 1 N9H 0.0214
|
| 16 |
+
4 C4 21.8670 14.3750 107.0430 C.ar 1 N9H 0.1353
|
| 17 |
+
5 C5 22.9670 14.3710 106.1260 C.ar 1 N9H -0.0311
|
| 18 |
+
6 C6 23.0910 15.5070 105.2860 C.ar 1 N9H -0.0321
|
| 19 |
+
7 C10 19.7110 15.3360 108.1100 C.2 1 N9H 0.0383
|
| 20 |
+
8 N1 19.0180 16.3610 108.6240 N.2 1 N9H -0.2074
|
| 21 |
+
9 N12 18.1030 15.9790 109.5870 N.am 1 N9H -0.1743
|
| 22 |
+
10 C13 18.0150 14.5180 109.6450 C.3 1 N9H 0.0923
|
| 23 |
+
11 C14 19.3160 14.1440 108.9590 C.3 1 N9H -0.0002
|
| 24 |
+
12 C17 18.0570 14.0090 111.1000 C.ar 1 N9H -0.0160
|
| 25 |
+
13 C19 17.2450 12.8820 111.5650 C.ar 1 N9H -0.0367
|
| 26 |
+
14 C20 17.3820 12.3720 112.9470 C.ar 1 N9H -0.0323
|
| 27 |
+
15 C21 18.3290 13.0230 113.8590 C.ar 1 N9H -0.0340
|
| 28 |
+
16 C22 19.1230 14.1550 113.4340 C.ar 1 N9H -0.0323
|
| 29 |
+
17 C23 18.9650 14.6470 112.0540 C.ar 1 N9H -0.0367
|
| 30 |
+
18 C29 17.0760 16.8160 110.1080 C.2 1 N9H 0.2953
|
| 31 |
+
19 N30 17.1770 18.1730 110.0160 N.am 1 N9H -0.2674
|
| 32 |
+
20 C31 16.0940 19.1500 110.2760 C.3 1 N9H 0.0289
|
| 33 |
+
21 O39 16.1400 16.2160 110.6230 O.2 1 N9H -0.3898
|
| 34 |
+
22 F40 21.7860 13.3450 107.8640 F 1 N9H -0.1862
|
| 35 |
+
23 F41 22.3250 17.6150 104.6930 F 1 N9H -0.1875
|
| 36 |
+
24 C7 16.8120 13.9780 108.7570 C.3 1 N9H -0.0371
|
| 37 |
+
25 C8 16.7200 14.4850 107.2450 C.3 1 N9H -0.0170
|
| 38 |
+
26 C9 15.1130 19.2480 109.1050 C.3 1 N9H -0.0451
|
| 39 |
+
27 C11 15.6870 13.9620 106.1350 C.3 1 N9H -0.0360
|
| 40 |
+
28 N2 15.8870 12.5840 105.6320 N.4 1 N9H 0.2185
|
| 41 |
+
29 H1 20.3461 17.4258 106.3777 H 1 N9H 0.0577
|
| 42 |
+
30 H2 23.6668 13.5446 106.0766 H 1 N9H 0.0588
|
| 43 |
+
31 H3 23.8849 15.5673 104.5504 H 1 N9H 0.0577
|
| 44 |
+
32 H4 20.0945 13.9356 109.7077 H 1 N9H 0.0355
|
| 45 |
+
33 H5 19.1703 13.2570 108.3249 H 1 N9H 0.0355
|
| 46 |
+
34 H6 16.5363 12.4168 110.8894 H 1 N9H 0.0851
|
| 47 |
+
35 H7 16.7900 11.5278 113.2816 H 1 N9H 0.0698
|
| 48 |
+
36 H8 18.4358 12.6486 114.8707 H 1 N9H 0.0856
|
| 49 |
+
37 H9 19.8188 14.6308 114.1156 H 1 N9H 0.0698
|
| 50 |
+
38 H10 19.5397 15.5091 111.7353 H 1 N9H 0.0851
|
| 51 |
+
39 H11 18.0662 18.5436 109.7477 H 1 N9H 0.1851
|
| 52 |
+
40 H12 16.5427 20.1398 110.4465 H 1 N9H 0.0515
|
| 53 |
+
41 H13 15.5428 18.8375 111.1751 H 1 N9H 0.0515
|
| 54 |
+
42 H14 15.8771 14.2686 109.2585 H 1 N9H 0.0204
|
| 55 |
+
43 H15 16.8889 12.8810 108.7316 H 1 N9H 0.0204
|
| 56 |
+
44 H16 17.7175 14.3025 106.8188 H 1 N9H 0.0310
|
| 57 |
+
45 H17 16.5436 15.5685 107.3147 H 1 N9H 0.0310
|
| 58 |
+
46 H18 14.3298 19.9827 109.3433 H 1 N9H 0.0249
|
| 59 |
+
47 H19 14.6521 18.2648 108.9294 H 1 N9H 0.0249
|
| 60 |
+
48 H20 15.6520 19.5670 108.2008 H 1 N9H 0.0249
|
| 61 |
+
49 H21 15.7514 14.6430 105.2736 H 1 N9H 0.0813
|
| 62 |
+
50 H22 14.6777 14.0143 106.5691 H 1 N9H 0.0813
|
| 63 |
+
51 H23 15.1814 12.3717 104.9442 H 1 N9H 0.1994
|
| 64 |
+
52 H24 15.8159 11.9330 106.3982 H 1 N9H 0.1994
|
| 65 |
+
53 H25 16.7998 12.5091 105.2111 H 1 N9H 0.1994
|
| 66 |
+
@<TRIPOS>BOND
|
| 67 |
+
1 1 2 ar
|
| 68 |
+
2 1 6 ar
|
| 69 |
+
3 1 23 1
|
| 70 |
+
4 2 3 ar
|
| 71 |
+
5 3 4 ar
|
| 72 |
+
6 3 7 1
|
| 73 |
+
7 4 5 ar
|
| 74 |
+
8 4 22 1
|
| 75 |
+
9 5 6 ar
|
| 76 |
+
10 7 8 2
|
| 77 |
+
11 7 11 1
|
| 78 |
+
12 8 9 1
|
| 79 |
+
13 9 10 1
|
| 80 |
+
14 9 18 am
|
| 81 |
+
15 10 11 1
|
| 82 |
+
16 10 12 1
|
| 83 |
+
17 10 24 1
|
| 84 |
+
18 12 13 ar
|
| 85 |
+
19 12 17 ar
|
| 86 |
+
20 13 14 ar
|
| 87 |
+
21 14 15 ar
|
| 88 |
+
22 15 16 ar
|
| 89 |
+
23 16 17 ar
|
| 90 |
+
24 18 19 am
|
| 91 |
+
25 18 21 2
|
| 92 |
+
26 19 20 1
|
| 93 |
+
27 20 26 1
|
| 94 |
+
28 24 25 1
|
| 95 |
+
29 25 27 1
|
| 96 |
+
30 27 28 1
|
| 97 |
+
31 2 29 1
|
| 98 |
+
32 5 30 1
|
| 99 |
+
33 6 31 1
|
| 100 |
+
34 11 32 1
|
| 101 |
+
35 11 33 1
|
| 102 |
+
36 13 34 1
|
| 103 |
+
37 14 35 1
|
| 104 |
+
38 15 36 1
|
| 105 |
+
39 16 37 1
|
| 106 |
+
40 17 38 1
|
| 107 |
+
41 19 39 1
|
| 108 |
+
42 20 40 1
|
| 109 |
+
43 20 41 1
|
| 110 |
+
44 24 42 1
|
| 111 |
+
45 24 43 1
|
| 112 |
+
46 25 44 1
|
| 113 |
+
47 25 45 1
|
| 114 |
+
48 26 46 1
|
| 115 |
+
49 26 47 1
|
| 116 |
+
50 26 48 1
|
| 117 |
+
51 27 49 1
|
| 118 |
+
52 27 50 1
|
| 119 |
+
53 28 51 1
|
| 120 |
+
54 28 52 1
|
| 121 |
+
55 28 53 1
|
| 122 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 123 |
+
1 N9H 1
|
| 124 |
+
|
2g1q/2g1q_ligand.sdf
ADDED
|
@@ -0,0 +1,114 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2g1q_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
53 55 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
22.1460 16.5720 105.4300 C 0 0 0 0 0
|
| 6 |
+
21.0310 16.5870 106.3280 C 0 0 0 0 0
|
| 7 |
+
20.8720 15.4240 107.1610 C 0 0 0 0 0
|
| 8 |
+
21.8670 14.3750 107.0430 C 0 0 0 0 0
|
| 9 |
+
22.9670 14.3710 106.1260 C 0 0 0 0 0
|
| 10 |
+
23.0910 15.5070 105.2860 C 0 0 0 0 0
|
| 11 |
+
19.7110 15.3360 108.1100 C 0 0 0 0 0
|
| 12 |
+
19.0180 16.3610 108.6240 N 0 0 0 0 0
|
| 13 |
+
18.1030 15.9790 109.5870 N 0 0 0 0 0
|
| 14 |
+
18.0150 14.5180 109.6450 C 0 0 0 0 0
|
| 15 |
+
19.3160 14.1440 108.9590 C 0 0 0 0 0
|
| 16 |
+
18.0570 14.0090 111.1000 C 0 0 0 0 0
|
| 17 |
+
17.2450 12.8820 111.5650 C 0 0 0 0 0
|
| 18 |
+
17.3820 12.3720 112.9470 C 0 0 0 0 0
|
| 19 |
+
18.3290 13.0230 113.8590 C 0 0 0 0 0
|
| 20 |
+
19.1230 14.1550 113.4340 C 0 0 0 0 0
|
| 21 |
+
18.9650 14.6470 112.0540 C 0 0 0 0 0
|
| 22 |
+
17.0760 16.8160 110.1080 C 0 0 0 0 0
|
| 23 |
+
17.1770 18.1730 110.0160 N 0 0 0 0 0
|
| 24 |
+
16.0940 19.1500 110.2760 C 0 0 0 0 0
|
| 25 |
+
16.1400 16.2160 110.6230 O 0 0 0 0 0
|
| 26 |
+
21.7860 13.3450 107.8640 F 0 0 0 0 0
|
| 27 |
+
22.3250 17.6150 104.6930 F 0 0 0 0 0
|
| 28 |
+
16.8120 13.9780 108.7570 C 0 0 0 0 0
|
| 29 |
+
16.7200 14.4850 107.2450 C 0 0 0 0 0
|
| 30 |
+
15.1130 19.2480 109.1050 C 0 0 0 0 0
|
| 31 |
+
15.6870 13.9620 106.1350 C 0 0 0 0 0
|
| 32 |
+
15.8870 12.5840 105.6320 N 0 3 0 0 0
|
| 33 |
+
20.3423 17.4304 106.3780 H 0 0 0 0 0
|
| 34 |
+
23.6707 13.5401 106.0763 H 0 0 0 0 0
|
| 35 |
+
23.8893 15.5676 104.5463 H 0 0 0 0 0
|
| 36 |
+
20.0903 13.9109 109.6899 H 0 0 0 0 0
|
| 37 |
+
19.1921 13.2513 108.3459 H 0 0 0 0 0
|
| 38 |
+
16.5324 12.4142 110.8857 H 0 0 0 0 0
|
| 39 |
+
16.7867 11.5231 113.2834 H 0 0 0 0 0
|
| 40 |
+
18.4363 12.6465 114.8763 H 0 0 0 0 0
|
| 41 |
+
19.8226 14.6334 114.1193 H 0 0 0 0 0
|
| 42 |
+
19.5429 15.5138 111.7335 H 0 0 0 0 0
|
| 43 |
+
18.0840 18.5510 109.7423 H 0 0 0 0 0
|
| 44 |
+
16.5482 20.1301 110.4217 H 0 0 0 0 0
|
| 45 |
+
15.5415 18.8189 111.1554 H 0 0 0 0 0
|
| 46 |
+
15.9056 14.3404 109.2420 H 0 0 0 0 0
|
| 47 |
+
16.9563 12.8994 108.6949 H 0 0 0 0 0
|
| 48 |
+
17.6744 14.1510 106.8381 H 0 0 0 0 0
|
| 49 |
+
16.4048 15.5204 107.3745 H 0 0 0 0 0
|
| 50 |
+
15.6483 19.5642 108.2097 H 0 0 0 0 0
|
| 51 |
+
14.6571 18.2731 108.9321 H 0 0 0 0 0
|
| 52 |
+
14.3375 19.9762 109.3423 H 0 0 0 0 0
|
| 53 |
+
15.8175 14.6166 105.2733 H 0 0 0 0 0
|
| 54 |
+
14.7073 13.9665 106.6127 H 0 0 0 0 0
|
| 55 |
+
15.1725 12.3703 104.9361 H 0 0 0 0 0
|
| 56 |
+
16.8109 12.5095 105.2064 H 0 0 0 0 0
|
| 57 |
+
15.8148 11.9262 106.4082 H 0 0 0 0 0
|
| 58 |
+
1 2 4 0 0 0
|
| 59 |
+
1 6 4 0 0 0
|
| 60 |
+
1 23 1 0 0 0
|
| 61 |
+
2 3 4 0 0 0
|
| 62 |
+
3 4 4 0 0 0
|
| 63 |
+
3 7 1 0 0 0
|
| 64 |
+
4 5 4 0 0 0
|
| 65 |
+
4 22 1 0 0 0
|
| 66 |
+
5 6 4 0 0 0
|
| 67 |
+
7 8 2 0 0 0
|
| 68 |
+
7 11 1 0 0 0
|
| 69 |
+
8 9 1 0 0 0
|
| 70 |
+
9 10 1 0 0 0
|
| 71 |
+
9 18 1 0 0 0
|
| 72 |
+
10 11 1 0 0 0
|
| 73 |
+
10 12 1 0 0 0
|
| 74 |
+
10 24 1 0 0 0
|
| 75 |
+
12 13 4 0 0 0
|
| 76 |
+
12 17 4 0 0 0
|
| 77 |
+
13 14 4 0 0 0
|
| 78 |
+
14 15 4 0 0 0
|
| 79 |
+
15 16 4 0 0 0
|
| 80 |
+
16 17 4 0 0 0
|
| 81 |
+
18 19 1 0 0 0
|
| 82 |
+
18 21 2 0 0 0
|
| 83 |
+
19 20 1 0 0 0
|
| 84 |
+
20 26 1 0 0 0
|
| 85 |
+
24 25 1 0 0 0
|
| 86 |
+
25 27 1 0 0 0
|
| 87 |
+
27 28 1 0 0 0
|
| 88 |
+
2 29 1 0 0 0
|
| 89 |
+
5 30 1 0 0 0
|
| 90 |
+
6 31 1 0 0 0
|
| 91 |
+
11 32 1 0 0 0
|
| 92 |
+
11 33 1 0 0 0
|
| 93 |
+
13 34 1 0 0 0
|
| 94 |
+
14 35 1 0 0 0
|
| 95 |
+
15 36 1 0 0 0
|
| 96 |
+
16 37 1 0 0 0
|
| 97 |
+
17 38 1 0 0 0
|
| 98 |
+
19 39 1 0 0 0
|
| 99 |
+
20 40 1 0 0 0
|
| 100 |
+
20 41 1 0 0 0
|
| 101 |
+
24 42 1 0 0 0
|
| 102 |
+
24 43 1 0 0 0
|
| 103 |
+
25 44 1 0 0 0
|
| 104 |
+
25 45 1 0 0 0
|
| 105 |
+
26 46 1 0 0 0
|
| 106 |
+
26 47 1 0 0 0
|
| 107 |
+
26 48 1 0 0 0
|
| 108 |
+
27 49 1 0 0 0
|
| 109 |
+
27 50 1 0 0 0
|
| 110 |
+
28 51 1 0 0 0
|
| 111 |
+
28 52 1 0 0 0
|
| 112 |
+
28 53 1 0 0 0
|
| 113 |
+
M END
|
| 114 |
+
$$$$
|
2g1q/2g1q_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2g1q/2g1q_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2hfp/2hfp_ligand.mol2
ADDED
|
@@ -0,0 +1,146 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2hfp_ligand
|
| 7 |
+
63 67 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O52 18.6300 -12.1930 2.2430 O.2 1 NSI -0.1456
|
| 14 |
+
2 S48 19.8850 -12.8410 2.3100 S.o2 1 NSI 0.0901
|
| 15 |
+
3 O50 19.6860 -14.1030 2.9310 O.2 1 NSI -0.1456
|
| 16 |
+
4 C51 20.3800 -12.9830 0.7680 C.ar 1 NSI 0.1131
|
| 17 |
+
5 C55 20.0170 -12.0190 -0.1920 C.ar 1 NSI -0.0347
|
| 18 |
+
6 C56 20.4520 -12.1560 -1.5110 C.ar 1 NSI -0.0599
|
| 19 |
+
7 C53 21.2590 -13.2390 -1.9100 C.ar 1 NSI -0.0616
|
| 20 |
+
8 C57 21.6340 -14.1850 -0.9550 C.ar 1 NSI -0.0599
|
| 21 |
+
9 C54 21.1880 -14.0430 0.3650 C.ar 1 NSI -0.0347
|
| 22 |
+
10 N17 21.0210 -12.0120 2.9340 N.am 1 NSI -0.1524
|
| 23 |
+
11 C15 21.2540 -11.9070 4.2260 C.2 1 NSI 0.2470
|
| 24 |
+
12 O16 20.3150 -11.8370 5.0300 O.2 1 NSI -0.3838
|
| 25 |
+
13 C13 22.5620 -11.3060 4.6190 C.2 1 NSI 0.1470
|
| 26 |
+
14 N10 22.7430 -10.3940 5.6120 N.pl3 1 NSI -0.2391
|
| 27 |
+
15 C12 21.6530 -9.7380 6.3450 C.3 1 NSI 0.0921
|
| 28 |
+
16 C34 21.4350 -8.3340 5.8210 C.ar 1 NSI 0.0149
|
| 29 |
+
17 C37 22.1530 -7.8060 4.7660 C.ar 1 NSI -0.0290
|
| 30 |
+
18 C38 21.9180 -6.4880 4.3520 C.ar 1 NSI -0.0377
|
| 31 |
+
19 C36 20.4830 -7.5450 6.4930 C.ar 1 NSI -0.0282
|
| 32 |
+
20 C39 20.2240 -6.2510 6.0640 C.ar 1 NSI 0.0410
|
| 33 |
+
21 C43 19.2010 -5.4210 6.7960 C.3 1 NSI 0.3750
|
| 34 |
+
22 F47 18.1640 -6.0570 7.2290 F 1 NSI -0.2204
|
| 35 |
+
23 F46 19.7160 -4.9140 7.8500 F 1 NSI -0.2204
|
| 36 |
+
24 F45 18.8200 -4.4300 6.0920 F 1 NSI -0.2204
|
| 37 |
+
25 C35 20.9260 -5.7280 4.9950 C.ar 1 NSI -0.0377
|
| 38 |
+
26 C6 24.0480 -10.1710 5.7600 C.ar 1 NSI 0.0743
|
| 39 |
+
27 C2 24.7620 -9.3550 6.6540 C.ar 1 NSI -0.0393
|
| 40 |
+
28 C5 26.1510 -9.3320 6.6300 C.ar 1 NSI -0.0734
|
| 41 |
+
29 C4 26.8200 -10.1560 5.7320 C.ar 1 NSI -0.0757
|
| 42 |
+
30 C1 26.1190 -10.9990 4.8420 C.ar 1 NSI -0.0696
|
| 43 |
+
31 C7 23.7910 -11.7290 4.1010 C.2 1 NSI 0.0031
|
| 44 |
+
32 C3 24.7210 -10.9780 4.8370 C.ar 1 NSI -0.0075
|
| 45 |
+
33 C14 24.0360 -12.7150 3.0990 C.ar 1 NSI -0.0412
|
| 46 |
+
34 C20 24.6700 -12.3090 1.9430 C.ar 1 NSI -0.0677
|
| 47 |
+
35 C21 25.0560 -13.2180 0.9460 C.ar 1 NSI -0.0353
|
| 48 |
+
36 C19 23.7830 -14.1030 3.2470 C.ar 1 NSI -0.0677
|
| 49 |
+
37 C22 24.1610 -15.0320 2.2410 C.ar 1 NSI -0.0353
|
| 50 |
+
38 C18 24.8180 -14.5680 1.0780 C.ar 1 NSI 0.0888
|
| 51 |
+
39 O27 25.2390 -15.3930 0.0480 O.3 1 NSI -0.3224
|
| 52 |
+
40 C28 25.0830 -16.7950 0.2370 C.3 1 NSI 0.0591
|
| 53 |
+
41 H1 19.4016 -11.1732 0.0925 H 1 NSI 0.0637
|
| 54 |
+
42 H2 20.1623 -11.4124 -2.2446 H 1 NSI 0.0618
|
| 55 |
+
43 H3 21.5829 -13.3360 -2.9399 H 1 NSI 0.0618
|
| 56 |
+
44 H4 22.2646 -15.0219 -1.2323 H 1 NSI 0.0618
|
| 57 |
+
45 H5 21.4822 -14.7845 1.0989 H 1 NSI 0.0637
|
| 58 |
+
46 H6 21.6275 -11.5161 2.3125 H 1 NSI 0.2133
|
| 59 |
+
47 H7 21.9117 -9.6902 7.4131 H 1 NSI 0.0771
|
| 60 |
+
48 H8 20.7285 -10.3202 6.2173 H 1 NSI 0.0771
|
| 61 |
+
49 H9 22.8969 -8.4099 4.2591 H 1 NSI 0.0804
|
| 62 |
+
50 H10 22.4967 -6.0582 3.5424 H 1 NSI 0.0683
|
| 63 |
+
51 H11 19.9512 -7.9487 7.3470 H 1 NSI 0.0781
|
| 64 |
+
52 H12 20.7099 -4.7235 4.6495 H 1 NSI 0.0802
|
| 65 |
+
53 H13 24.2255 -8.7395 7.3670 H 1 NSI 0.0552
|
| 66 |
+
54 H14 26.7034 -8.6829 7.2997 H 1 NSI 0.0554
|
| 67 |
+
55 H15 27.9039 -10.1512 5.7146 H 1 NSI 0.0524
|
| 68 |
+
56 H16 26.6592 -11.6556 4.1696 H 1 NSI 0.0562
|
| 69 |
+
57 H17 24.8765 -11.2545 1.8003 H 1 NSI 0.0564
|
| 70 |
+
58 H18 25.5512 -12.8504 0.0545 H 1 NSI 0.0539
|
| 71 |
+
59 H19 23.2920 -14.4614 4.1445 H 1 NSI 0.0564
|
| 72 |
+
60 H20 23.9476 -16.0877 2.3638 H 1 NSI 0.0539
|
| 73 |
+
61 H21 25.4547 -17.3282 -0.6504 H 1 NSI 0.0577
|
| 74 |
+
62 H22 24.0185 -17.0287 0.3860 H 1 NSI 0.0577
|
| 75 |
+
63 H23 25.6552 -17.1117 1.1214 H 1 NSI 0.0577
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 1 2 2
|
| 78 |
+
2 2 3 2
|
| 79 |
+
3 2 4 1
|
| 80 |
+
4 2 10 am
|
| 81 |
+
5 4 5 ar
|
| 82 |
+
6 4 9 ar
|
| 83 |
+
7 5 6 ar
|
| 84 |
+
8 6 7 ar
|
| 85 |
+
9 7 8 ar
|
| 86 |
+
10 8 9 ar
|
| 87 |
+
11 10 11 am
|
| 88 |
+
12 11 12 2
|
| 89 |
+
13 11 13 1
|
| 90 |
+
14 13 14 1
|
| 91 |
+
15 13 31 2
|
| 92 |
+
16 14 15 1
|
| 93 |
+
17 14 26 1
|
| 94 |
+
18 15 16 1
|
| 95 |
+
19 16 17 ar
|
| 96 |
+
20 16 19 ar
|
| 97 |
+
21 17 18 ar
|
| 98 |
+
22 18 25 ar
|
| 99 |
+
23 19 20 ar
|
| 100 |
+
24 20 21 1
|
| 101 |
+
25 20 25 ar
|
| 102 |
+
26 21 22 1
|
| 103 |
+
27 21 23 1
|
| 104 |
+
28 21 24 1
|
| 105 |
+
29 26 27 ar
|
| 106 |
+
30 26 32 ar
|
| 107 |
+
31 27 28 ar
|
| 108 |
+
32 28 29 ar
|
| 109 |
+
33 29 30 ar
|
| 110 |
+
34 30 32 ar
|
| 111 |
+
35 31 32 1
|
| 112 |
+
36 31 33 1
|
| 113 |
+
37 33 34 ar
|
| 114 |
+
38 33 36 ar
|
| 115 |
+
39 34 35 ar
|
| 116 |
+
40 35 38 ar
|
| 117 |
+
41 36 37 ar
|
| 118 |
+
42 37 38 ar
|
| 119 |
+
43 38 39 1
|
| 120 |
+
44 39 40 1
|
| 121 |
+
45 5 41 1
|
| 122 |
+
46 6 42 1
|
| 123 |
+
47 7 43 1
|
| 124 |
+
48 8 44 1
|
| 125 |
+
49 9 45 1
|
| 126 |
+
50 10 46 1
|
| 127 |
+
51 15 47 1
|
| 128 |
+
52 15 48 1
|
| 129 |
+
53 17 49 1
|
| 130 |
+
54 18 50 1
|
| 131 |
+
55 19 51 1
|
| 132 |
+
56 25 52 1
|
| 133 |
+
57 27 53 1
|
| 134 |
+
58 28 54 1
|
| 135 |
+
59 29 55 1
|
| 136 |
+
60 30 56 1
|
| 137 |
+
61 34 57 1
|
| 138 |
+
62 35 58 1
|
| 139 |
+
63 36 59 1
|
| 140 |
+
64 37 60 1
|
| 141 |
+
65 40 61 1
|
| 142 |
+
66 40 62 1
|
| 143 |
+
67 40 63 1
|
| 144 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 145 |
+
1 NSI 1
|
| 146 |
+
|
2hfp/2hfp_ligand.sdf
ADDED
|
@@ -0,0 +1,136 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2hfp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
63 67 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
18.6300 -12.1930 2.2430 O 0 0 0 0 0
|
| 6 |
+
19.8850 -12.8410 2.3100 S 0 0 0 0 0
|
| 7 |
+
19.6860 -14.1030 2.9310 O 0 0 0 0 0
|
| 8 |
+
20.3800 -12.9830 0.7680 C 0 0 0 0 0
|
| 9 |
+
20.0170 -12.0190 -0.1920 C 0 0 0 0 0
|
| 10 |
+
20.4520 -12.1560 -1.5110 C 0 0 0 0 0
|
| 11 |
+
21.2590 -13.2390 -1.9100 C 0 0 0 0 0
|
| 12 |
+
21.6340 -14.1850 -0.9550 C 0 0 0 0 0
|
| 13 |
+
21.1880 -14.0430 0.3650 C 0 0 0 0 0
|
| 14 |
+
21.0210 -12.0120 2.9340 N 0 0 0 0 0
|
| 15 |
+
21.2540 -11.9070 4.2260 C 0 0 0 0 0
|
| 16 |
+
20.3150 -11.8370 5.0300 O 0 0 0 0 0
|
| 17 |
+
22.5620 -11.3060 4.6190 C 0 0 0 0 0
|
| 18 |
+
22.7430 -10.3940 5.6120 N 0 0 0 0 0
|
| 19 |
+
21.6530 -9.7380 6.3450 C 0 0 0 0 0
|
| 20 |
+
21.4350 -8.3340 5.8210 C 0 0 0 0 0
|
| 21 |
+
22.1530 -7.8060 4.7660 C 0 0 0 0 0
|
| 22 |
+
21.9180 -6.4880 4.3520 C 0 0 0 0 0
|
| 23 |
+
20.4830 -7.5450 6.4930 C 0 0 0 0 0
|
| 24 |
+
20.2240 -6.2510 6.0640 C 0 0 0 0 0
|
| 25 |
+
19.2010 -5.4210 6.7960 C 0 0 0 0 0
|
| 26 |
+
18.1640 -6.0570 7.2290 F 0 0 0 0 0
|
| 27 |
+
19.7160 -4.9140 7.8500 F 0 0 0 0 0
|
| 28 |
+
18.8200 -4.4300 6.0920 F 0 0 0 0 0
|
| 29 |
+
20.9260 -5.7280 4.9950 C 0 0 0 0 0
|
| 30 |
+
24.0480 -10.1710 5.7600 C 0 0 0 0 0
|
| 31 |
+
24.7620 -9.3550 6.6540 C 0 0 0 0 0
|
| 32 |
+
26.1510 -9.3320 6.6300 C 0 0 0 0 0
|
| 33 |
+
26.8200 -10.1560 5.7320 C 0 0 0 0 0
|
| 34 |
+
26.1190 -10.9990 4.8420 C 0 0 0 0 0
|
| 35 |
+
23.7910 -11.7290 4.1010 C 0 0 0 0 0
|
| 36 |
+
24.7210 -10.9780 4.8370 C 0 0 0 0 0
|
| 37 |
+
24.0360 -12.7150 3.0990 C 0 0 0 0 0
|
| 38 |
+
24.6700 -12.3090 1.9430 C 0 0 0 0 0
|
| 39 |
+
25.0560 -13.2180 0.9460 C 0 0 0 0 0
|
| 40 |
+
23.7830 -14.1030 3.2470 C 0 0 0 0 0
|
| 41 |
+
24.1610 -15.0320 2.2410 C 0 0 0 0 0
|
| 42 |
+
24.8180 -14.5680 1.0780 C 0 0 0 0 0
|
| 43 |
+
25.2390 -15.3930 0.0480 O 0 0 0 0 0
|
| 44 |
+
25.0830 -16.7950 0.2370 C 0 0 0 0 0
|
| 45 |
+
19.3982 -11.1685 0.0941 H 0 0 0 0 0
|
| 46 |
+
20.1607 -11.4083 -2.2486 H 0 0 0 0 0
|
| 47 |
+
21.5847 -13.3365 -2.9456 H 0 0 0 0 0
|
| 48 |
+
22.2681 -15.0266 -1.2338 H 0 0 0 0 0
|
| 49 |
+
21.4839 -14.7886 1.1030 H 0 0 0 0 0
|
| 50 |
+
21.6396 -11.5062 2.3000 H 0 0 0 0 0
|
| 51 |
+
21.9164 -9.6859 7.4014 H 0 0 0 0 0
|
| 52 |
+
20.7373 -10.3137 6.2099 H 0 0 0 0 0
|
| 53 |
+
22.9010 -8.4133 4.2563 H 0 0 0 0 0
|
| 54 |
+
22.4999 -6.0558 3.5379 H 0 0 0 0 0
|
| 55 |
+
19.9483 -7.9509 7.3517 H 0 0 0 0 0
|
| 56 |
+
20.7087 -4.7179 4.6476 H 0 0 0 0 0
|
| 57 |
+
24.2226 -8.7361 7.3710 H 0 0 0 0 0
|
| 58 |
+
26.7065 -8.6793 7.3035 H 0 0 0 0 0
|
| 59 |
+
27.9098 -10.1512 5.7145 H 0 0 0 0 0
|
| 60 |
+
26.6622 -11.6593 4.1659 H 0 0 0 0 0
|
| 61 |
+
24.8777 -11.2486 1.7995 H 0 0 0 0 0
|
| 62 |
+
25.5539 -12.8483 0.0496 H 0 0 0 0 0
|
| 63 |
+
23.2893 -14.4634 4.1495 H 0 0 0 0 0
|
| 64 |
+
23.9464 -16.0935 2.3645 H 0 0 0 0 0
|
| 65 |
+
25.6504 -17.1075 1.1136 H 0 0 0 0 0
|
| 66 |
+
24.0279 -17.0253 0.3845 H 0 0 0 0 0
|
| 67 |
+
25.4517 -17.3222 -0.6429 H 0 0 0 0 0
|
| 68 |
+
1 2 2 0 0 0
|
| 69 |
+
2 3 2 0 0 0
|
| 70 |
+
2 4 1 0 0 0
|
| 71 |
+
2 10 1 0 0 0
|
| 72 |
+
4 5 4 0 0 0
|
| 73 |
+
4 9 4 0 0 0
|
| 74 |
+
5 6 4 0 0 0
|
| 75 |
+
6 7 4 0 0 0
|
| 76 |
+
7 8 4 0 0 0
|
| 77 |
+
8 9 4 0 0 0
|
| 78 |
+
10 11 1 0 0 0
|
| 79 |
+
11 12 2 0 0 0
|
| 80 |
+
11 13 1 0 0 0
|
| 81 |
+
13 14 4 0 0 0
|
| 82 |
+
13 31 4 0 0 0
|
| 83 |
+
14 15 1 0 0 0
|
| 84 |
+
14 26 4 0 0 0
|
| 85 |
+
15 16 1 0 0 0
|
| 86 |
+
16 17 4 0 0 0
|
| 87 |
+
16 19 4 0 0 0
|
| 88 |
+
17 18 4 0 0 0
|
| 89 |
+
18 25 4 0 0 0
|
| 90 |
+
19 20 4 0 0 0
|
| 91 |
+
20 21 1 0 0 0
|
| 92 |
+
20 25 4 0 0 0
|
| 93 |
+
21 22 1 0 0 0
|
| 94 |
+
21 23 1 0 0 0
|
| 95 |
+
21 24 1 0 0 0
|
| 96 |
+
26 27 4 0 0 0
|
| 97 |
+
26 32 4 0 0 0
|
| 98 |
+
27 28 4 0 0 0
|
| 99 |
+
28 29 4 0 0 0
|
| 100 |
+
29 30 4 0 0 0
|
| 101 |
+
30 32 4 0 0 0
|
| 102 |
+
31 32 4 0 0 0
|
| 103 |
+
31 33 1 0 0 0
|
| 104 |
+
33 34 4 0 0 0
|
| 105 |
+
33 36 4 0 0 0
|
| 106 |
+
34 35 4 0 0 0
|
| 107 |
+
35 38 4 0 0 0
|
| 108 |
+
36 37 4 0 0 0
|
| 109 |
+
37 38 4 0 0 0
|
| 110 |
+
38 39 1 0 0 0
|
| 111 |
+
39 40 1 0 0 0
|
| 112 |
+
5 41 1 0 0 0
|
| 113 |
+
6 42 1 0 0 0
|
| 114 |
+
7 43 1 0 0 0
|
| 115 |
+
8 44 1 0 0 0
|
| 116 |
+
9 45 1 0 0 0
|
| 117 |
+
10 46 1 0 0 0
|
| 118 |
+
15 47 1 0 0 0
|
| 119 |
+
15 48 1 0 0 0
|
| 120 |
+
17 49 1 0 0 0
|
| 121 |
+
18 50 1 0 0 0
|
| 122 |
+
19 51 1 0 0 0
|
| 123 |
+
25 52 1 0 0 0
|
| 124 |
+
27 53 1 0 0 0
|
| 125 |
+
28 54 1 0 0 0
|
| 126 |
+
29 55 1 0 0 0
|
| 127 |
+
30 56 1 0 0 0
|
| 128 |
+
34 57 1 0 0 0
|
| 129 |
+
35 58 1 0 0 0
|
| 130 |
+
36 59 1 0 0 0
|
| 131 |
+
37 60 1 0 0 0
|
| 132 |
+
40 61 1 0 0 0
|
| 133 |
+
40 62 1 0 0 0
|
| 134 |
+
40 63 1 0 0 0
|
| 135 |
+
M END
|
| 136 |
+
$$$$
|
2hfp/2hfp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2hfp/2hfp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ja3/2ja3_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ja3/2ja3_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2og8/2og8_ligand.mol2
ADDED
|
@@ -0,0 +1,165 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:56 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2og8_ligand
|
| 7 |
+
73 76 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C22 3.0170 26.6310 58.1430 C.ar 1 1N8 -0.0538
|
| 14 |
+
2 C23 3.3950 27.6880 57.2440 C.ar 1 1N8 -0.0481
|
| 15 |
+
3 C11 4.7990 27.8720 56.9700 C.ar 1 1N8 0.0494
|
| 16 |
+
4 C14 5.2680 28.8830 55.9860 C.2 1 1N8 0.2268
|
| 17 |
+
5 N3 4.4430 29.9090 55.6550 N.am 1 1N8 -0.2293
|
| 18 |
+
6 C15 4.5500 30.6750 54.5550 C.ar 1 1N8 0.1267
|
| 19 |
+
7 C20 4.3920 32.0770 54.6920 C.ar 1 1N8 0.1428
|
| 20 |
+
8 C19 4.4850 33.0190 53.5830 C.ar 1 1N8 -0.0069
|
| 21 |
+
9 C18 4.7510 32.4630 52.3020 C.ar 1 1N8 -0.0539
|
| 22 |
+
10 C17 4.9150 31.0060 52.1520 C.ar 1 1N8 -0.0000
|
| 23 |
+
11 C16 4.8130 30.1020 53.2920 C.ar 1 1N8 -0.0289
|
| 24 |
+
12 C21 5.2010 30.3940 50.7400 C.3 1 1N8 0.3377
|
| 25 |
+
13 F1 4.7940 29.1490 50.5580 F 1 1N8 -0.2527
|
| 26 |
+
14 F2 6.4700 30.4090 50.4520 F 1 1N8 -0.2527
|
| 27 |
+
15 F3 4.5570 31.0590 49.8280 F 1 1N8 -0.2527
|
| 28 |
+
16 O1 6.3640 28.8020 55.4640 O.2 1 1N8 -0.3766
|
| 29 |
+
17 C12 5.8100 27.0330 57.5850 C.ar 1 1N8 -0.0398
|
| 30 |
+
18 C13 5.4580 25.9530 58.4940 C.ar 1 1N8 -0.0090
|
| 31 |
+
19 C24 4.0610 25.7940 58.7340 C.ar 1 1N8 -0.0325
|
| 32 |
+
20 C25 3.5590 24.7130 59.5990 C.3 1 1N8 -0.0277
|
| 33 |
+
21 N4 4.1440 32.4690 55.9700 N.am 1 1N8 -0.2017
|
| 34 |
+
22 C26 3.5140 33.6200 56.3390 C.2 1 1N8 0.2668
|
| 35 |
+
23 C27 3.7760 34.0150 57.7810 C.3 1 1N8 0.0680
|
| 36 |
+
24 N6 3.7970 35.4930 57.8910 N.4 1 1N8 0.2523
|
| 37 |
+
25 C28 4.9520 35.9320 58.7010 C.3 1 1N8 -0.0329
|
| 38 |
+
26 C29 2.5630 36.0720 58.4440 C.3 1 1N8 -0.0329
|
| 39 |
+
27 C30 5.5420 37.1550 58.0270 C.3 1 1N8 -0.0244
|
| 40 |
+
28 C5 1.8260 35.1180 59.3770 C.3 1 1N8 -0.0244
|
| 41 |
+
29 N1 9.7900 21.4520 58.1900 N.ar 1 1N8 -0.2426
|
| 42 |
+
30 C2 8.7190 22.1740 57.7860 C.ar 1 1N8 0.0324
|
| 43 |
+
31 C3 8.1960 23.2170 58.6010 C.ar 1 1N8 0.0219
|
| 44 |
+
32 C4 8.8840 23.4720 59.9240 C.ar 1 1N8 0.0407
|
| 45 |
+
33 N5 9.9810 22.6650 60.2400 N.ar 1 1N8 -0.2671
|
| 46 |
+
34 C6 10.4070 21.6840 59.3830 C.ar 1 1N8 0.1875
|
| 47 |
+
35 C7 7.0850 24.0310 58.2200 C.ar 1 1N8 -0.0380
|
| 48 |
+
36 C8 6.5720 25.1220 59.0530 C.ar 1 1N8 -0.0137
|
| 49 |
+
37 C9 7.2320 25.3710 60.3500 C.ar 1 1N8 -0.0495
|
| 50 |
+
38 C10 8.3800 24.5490 60.7780 C.ar 1 1N8 -0.0408
|
| 51 |
+
39 N2 11.4400 20.8790 59.7030 N.pl3 1 1N8 -0.2920
|
| 52 |
+
40 C1 12.2420 21.0180 60.9180 C.3 1 1N8 0.0199
|
| 53 |
+
41 O2 2.8020 34.2880 55.5870 O.2 1 1N8 -0.3687
|
| 54 |
+
42 H1 1.9735 26.4571 58.3793 H 1 1N8 0.0569
|
| 55 |
+
43 H2 2.6479 28.3265 56.7866 H 1 1N8 0.0651
|
| 56 |
+
44 H3 3.6916 30.1125 56.2827 H 1 1N8 0.2244
|
| 57 |
+
45 H4 4.3581 34.0858 53.7275 H 1 1N8 0.0609
|
| 58 |
+
46 H5 4.8331 33.1101 51.4362 H 1 1N8 0.0745
|
| 59 |
+
47 H6 4.9345 29.0313 53.1740 H 1 1N8 0.0584
|
| 60 |
+
48 H7 6.8549 27.2155 57.3615 H 1 1N8 0.0656
|
| 61 |
+
49 H8 2.4616 24.7658 59.6523 H 1 1N8 0.0406
|
| 62 |
+
50 H9 3.9810 24.8254 60.6086 H 1 1N8 0.0406
|
| 63 |
+
51 H10 3.8594 23.7404 59.1822 H 1 1N8 0.0406
|
| 64 |
+
52 H11 4.4501 31.8606 56.7022 H 1 1N8 0.2494
|
| 65 |
+
53 H12 4.7468 33.6094 58.1020 H 1 1N8 0.1072
|
| 66 |
+
54 H13 2.9794 33.6106 58.4228 H 1 1N8 0.1072
|
| 67 |
+
55 H14 3.9102 35.8597 56.9589 H 1 1N8 0.2053
|
| 68 |
+
56 H15 5.7036 35.1303 58.7490 H 1 1N8 0.0812
|
| 69 |
+
57 H16 4.6219 36.1866 59.7189 H 1 1N8 0.0812
|
| 70 |
+
58 H17 1.8944 36.3344 57.6109 H 1 1N8 0.0812
|
| 71 |
+
59 H18 2.8230 36.9812 59.0058 H 1 1N8 0.0812
|
| 72 |
+
60 H19 6.4076 37.5105 58.6052 H 1 1N8 0.0281
|
| 73 |
+
61 H20 4.7824 37.9492 57.9784 H 1 1N8 0.0281
|
| 74 |
+
62 H21 5.8641 36.8928 57.0084 H 1 1N8 0.0281
|
| 75 |
+
63 H22 0.9161 35.6061 59.7564 H 1 1N8 0.0281
|
| 76 |
+
64 H23 2.4793 34.8532 60.2214 H 1 1N8 0.0281
|
| 77 |
+
65 H24 1.5507 34.2064 58.8265 H 1 1N8 0.0281
|
| 78 |
+
66 H25 8.2544 21.9555 56.8313 H 1 1N8 0.1001
|
| 79 |
+
67 H26 6.5995 23.8323 57.2714 H 1 1N8 0.0669
|
| 80 |
+
68 H27 6.8699 26.1647 60.9934 H 1 1N8 0.0676
|
| 81 |
+
69 H28 8.8543 24.7442 61.7330 H 1 1N8 0.0618
|
| 82 |
+
70 H29 11.6794 20.1185 59.0509 H 1 1N8 0.1867
|
| 83 |
+
71 H30 13.0177 20.2382 60.9365 H 1 1N8 0.0489
|
| 84 |
+
72 H31 11.5933 20.9108 61.7998 H 1 1N8 0.0489
|
| 85 |
+
73 H32 12.7184 22.0094 60.9315 H 1 1N8 0.0489
|
| 86 |
+
@<TRIPOS>BOND
|
| 87 |
+
1 1 2 ar
|
| 88 |
+
2 19 1 ar
|
| 89 |
+
3 3 2 ar
|
| 90 |
+
4 3 4 1
|
| 91 |
+
5 17 3 ar
|
| 92 |
+
6 4 5 am
|
| 93 |
+
7 4 16 2
|
| 94 |
+
8 5 6 1
|
| 95 |
+
9 6 7 ar
|
| 96 |
+
10 6 11 ar
|
| 97 |
+
11 7 8 ar
|
| 98 |
+
12 7 21 1
|
| 99 |
+
13 8 9 ar
|
| 100 |
+
14 10 9 ar
|
| 101 |
+
15 11 10 ar
|
| 102 |
+
16 10 12 1
|
| 103 |
+
17 12 13 1
|
| 104 |
+
18 12 14 1
|
| 105 |
+
19 12 15 1
|
| 106 |
+
20 18 17 ar
|
| 107 |
+
21 18 19 ar
|
| 108 |
+
22 36 18 1
|
| 109 |
+
23 19 20 1
|
| 110 |
+
24 21 22 am
|
| 111 |
+
25 22 23 1
|
| 112 |
+
26 22 41 2
|
| 113 |
+
27 23 24 1
|
| 114 |
+
28 24 25 1
|
| 115 |
+
29 24 26 1
|
| 116 |
+
30 25 27 1
|
| 117 |
+
31 26 28 1
|
| 118 |
+
32 30 29 ar
|
| 119 |
+
33 29 34 ar
|
| 120 |
+
34 31 30 ar
|
| 121 |
+
35 31 32 ar
|
| 122 |
+
36 35 31 ar
|
| 123 |
+
37 32 33 ar
|
| 124 |
+
38 32 38 ar
|
| 125 |
+
39 33 34 ar
|
| 126 |
+
40 34 39 1
|
| 127 |
+
41 35 36 ar
|
| 128 |
+
42 36 37 ar
|
| 129 |
+
43 37 38 ar
|
| 130 |
+
44 39 40 1
|
| 131 |
+
45 1 42 1
|
| 132 |
+
46 2 43 1
|
| 133 |
+
47 5 44 1
|
| 134 |
+
48 8 45 1
|
| 135 |
+
49 9 46 1
|
| 136 |
+
50 11 47 1
|
| 137 |
+
51 17 48 1
|
| 138 |
+
52 20 49 1
|
| 139 |
+
53 20 50 1
|
| 140 |
+
54 20 51 1
|
| 141 |
+
55 21 52 1
|
| 142 |
+
56 23 53 1
|
| 143 |
+
57 23 54 1
|
| 144 |
+
58 24 55 1
|
| 145 |
+
59 25 56 1
|
| 146 |
+
60 25 57 1
|
| 147 |
+
61 26 58 1
|
| 148 |
+
62 26 59 1
|
| 149 |
+
63 27 60 1
|
| 150 |
+
64 27 61 1
|
| 151 |
+
65 27 62 1
|
| 152 |
+
66 28 63 1
|
| 153 |
+
67 28 64 1
|
| 154 |
+
68 28 65 1
|
| 155 |
+
69 30 66 1
|
| 156 |
+
70 35 67 1
|
| 157 |
+
71 37 68 1
|
| 158 |
+
72 38 69 1
|
| 159 |
+
73 39 70 1
|
| 160 |
+
74 40 71 1
|
| 161 |
+
75 40 72 1
|
| 162 |
+
76 40 73 1
|
| 163 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 164 |
+
1 1N8 1
|
| 165 |
+
|
2og8/2og8_ligand.sdf
ADDED
|
@@ -0,0 +1,155 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2og8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
73 76 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.0170 26.6310 58.1430 C 0 0 0 0 0
|
| 6 |
+
3.3950 27.6880 57.2440 C 0 0 0 0 0
|
| 7 |
+
4.7990 27.8720 56.9700 C 0 0 0 0 0
|
| 8 |
+
5.2680 28.8830 55.9860 C 0 0 0 0 0
|
| 9 |
+
4.4430 29.9090 55.6550 N 0 0 0 0 0
|
| 10 |
+
4.5500 30.6750 54.5550 C 0 0 0 0 0
|
| 11 |
+
4.3920 32.0770 54.6920 C 0 0 0 0 0
|
| 12 |
+
4.4850 33.0190 53.5830 C 0 0 0 0 0
|
| 13 |
+
4.7510 32.4630 52.3020 C 0 0 0 0 0
|
| 14 |
+
4.9150 31.0060 52.1520 C 0 0 0 0 0
|
| 15 |
+
4.8130 30.1020 53.2920 C 0 0 0 0 0
|
| 16 |
+
5.2010 30.3940 50.7400 C 0 0 0 0 0
|
| 17 |
+
4.7940 29.1490 50.5580 F 0 0 0 0 0
|
| 18 |
+
6.4700 30.4090 50.4520 F 0 0 0 0 0
|
| 19 |
+
4.5570 31.0590 49.8280 F 0 0 0 0 0
|
| 20 |
+
6.3640 28.8020 55.4640 O 0 0 0 0 0
|
| 21 |
+
5.8100 27.0330 57.5850 C 0 0 0 0 0
|
| 22 |
+
5.4580 25.9530 58.4940 C 0 0 0 0 0
|
| 23 |
+
4.0610 25.7940 58.7340 C 0 0 0 0 0
|
| 24 |
+
3.5590 24.7130 59.5990 C 0 0 0 0 0
|
| 25 |
+
4.1440 32.4690 55.9700 N 0 0 0 0 0
|
| 26 |
+
3.5140 33.6200 56.3390 C 0 0 0 0 0
|
| 27 |
+
3.7760 34.0150 57.7810 C 0 0 0 0 0
|
| 28 |
+
3.7970 35.4930 57.8910 N 0 3 0 0 0
|
| 29 |
+
4.9520 35.9320 58.7010 C 0 0 0 0 0
|
| 30 |
+
2.5630 36.0720 58.4440 C 0 0 0 0 0
|
| 31 |
+
5.5420 37.1550 58.0270 C 0 0 0 0 0
|
| 32 |
+
1.8260 35.1180 59.3770 C 0 0 0 0 0
|
| 33 |
+
9.7900 21.4520 58.1900 N 0 0 0 0 0
|
| 34 |
+
8.7190 22.1740 57.7860 C 0 0 0 0 0
|
| 35 |
+
8.1960 23.2170 58.6010 C 0 0 0 0 0
|
| 36 |
+
8.8840 23.4720 59.9240 C 0 0 0 0 0
|
| 37 |
+
9.9810 22.6650 60.2400 N 0 0 0 0 0
|
| 38 |
+
10.4070 21.6840 59.3830 C 0 0 0 0 0
|
| 39 |
+
7.0850 24.0310 58.2200 C 0 0 0 0 0
|
| 40 |
+
6.5720 25.1220 59.0530 C 0 0 0 0 0
|
| 41 |
+
7.2320 25.3710 60.3500 C 0 0 0 0 0
|
| 42 |
+
8.3800 24.5490 60.7780 C 0 0 0 0 0
|
| 43 |
+
11.4400 20.8790 59.7030 N 0 0 0 0 0
|
| 44 |
+
12.2420 21.0180 60.9180 C 0 0 0 0 0
|
| 45 |
+
2.8020 34.2880 55.5870 O 0 0 0 0 0
|
| 46 |
+
1.9677 26.4561 58.3806 H 0 0 0 0 0
|
| 47 |
+
2.6438 28.3301 56.7840 H 0 0 0 0 0
|
| 48 |
+
3.6766 30.1166 56.2953 H 0 0 0 0 0
|
| 49 |
+
4.3574 34.0917 53.7283 H 0 0 0 0 0
|
| 50 |
+
4.8336 33.1137 51.4314 H 0 0 0 0 0
|
| 51 |
+
4.9351 29.0254 53.1733 H 0 0 0 0 0
|
| 52 |
+
6.8607 27.2165 57.3602 H 0 0 0 0 0
|
| 53 |
+
2.9915 25.1435 60.4240 H 0 0 0 0 0
|
| 54 |
+
2.9142 24.0540 59.0176 H 0 0 0 0 0
|
| 55 |
+
4.4011 24.1442 59.9933 H 0 0 0 0 0
|
| 56 |
+
4.4562 31.8484 56.7169 H 0 0 0 0 0
|
| 57 |
+
4.7377 33.6128 58.0994 H 0 0 0 0 0
|
| 58 |
+
2.9870 33.6140 58.4172 H 0 0 0 0 0
|
| 59 |
+
3.8772 35.8378 56.9344 H 0 0 0 0 0
|
| 60 |
+
5.6952 35.1374 58.7676 H 0 0 0 0 0
|
| 61 |
+
4.6367 36.1711 59.7166 H 0 0 0 0 0
|
| 62 |
+
1.8996 36.3004 57.6098 H 0 0 0 0 0
|
| 63 |
+
2.8390 36.9547 59.0208 H 0 0 0 0 0
|
| 64 |
+
5.8607 36.8939 57.0179 H 0 0 0 0 0
|
| 65 |
+
4.7884 37.9411 57.9794 H 0 0 0 0 0
|
| 66 |
+
6.3996 37.5063 58.6008 H 0 0 0 0 0
|
| 67 |
+
1.5538 34.2151 58.8303 H 0 0 0 0 0
|
| 68 |
+
2.4744 34.8564 60.2132 H 0 0 0 0 0
|
| 69 |
+
0.9247 35.6027 59.7522 H 0 0 0 0 0
|
| 70 |
+
8.2519 21.9543 56.8260 H 0 0 0 0 0
|
| 71 |
+
6.5968 23.8312 57.2661 H 0 0 0 0 0
|
| 72 |
+
6.8679 26.1691 60.9970 H 0 0 0 0 0
|
| 73 |
+
8.8570 24.7453 61.7383 H 0 0 0 0 0
|
| 74 |
+
11.6770 20.1258 59.0573 H 0 0 0 0 0
|
| 75 |
+
12.7134 22.0007 60.9302 H 0 0 0 0 0
|
| 76 |
+
11.5981 20.9117 61.7910 H 0 0 0 0 0
|
| 77 |
+
13.0102 20.2449 60.9352 H 0 0 0 0 0
|
| 78 |
+
1 2 4 0 0 0
|
| 79 |
+
19 1 4 0 0 0
|
| 80 |
+
3 2 4 0 0 0
|
| 81 |
+
3 4 1 0 0 0
|
| 82 |
+
17 3 4 0 0 0
|
| 83 |
+
4 5 1 0 0 0
|
| 84 |
+
4 16 2 0 0 0
|
| 85 |
+
5 6 1 0 0 0
|
| 86 |
+
6 7 4 0 0 0
|
| 87 |
+
6 11 4 0 0 0
|
| 88 |
+
7 8 4 0 0 0
|
| 89 |
+
7 21 1 0 0 0
|
| 90 |
+
8 9 4 0 0 0
|
| 91 |
+
10 9 4 0 0 0
|
| 92 |
+
11 10 4 0 0 0
|
| 93 |
+
10 12 1 0 0 0
|
| 94 |
+
12 13 1 0 0 0
|
| 95 |
+
12 14 1 0 0 0
|
| 96 |
+
12 15 1 0 0 0
|
| 97 |
+
18 17 4 0 0 0
|
| 98 |
+
18 19 4 0 0 0
|
| 99 |
+
36 18 1 0 0 0
|
| 100 |
+
19 20 1 0 0 0
|
| 101 |
+
21 22 1 0 0 0
|
| 102 |
+
22 23 1 0 0 0
|
| 103 |
+
22 41 2 0 0 0
|
| 104 |
+
23 24 1 0 0 0
|
| 105 |
+
24 25 1 0 0 0
|
| 106 |
+
24 26 1 0 0 0
|
| 107 |
+
25 27 1 0 0 0
|
| 108 |
+
26 28 1 0 0 0
|
| 109 |
+
30 29 4 0 0 0
|
| 110 |
+
29 34 4 0 0 0
|
| 111 |
+
31 30 4 0 0 0
|
| 112 |
+
31 32 4 0 0 0
|
| 113 |
+
35 31 4 0 0 0
|
| 114 |
+
32 33 4 0 0 0
|
| 115 |
+
32 38 4 0 0 0
|
| 116 |
+
33 34 4 0 0 0
|
| 117 |
+
34 39 1 0 0 0
|
| 118 |
+
35 36 4 0 0 0
|
| 119 |
+
36 37 4 0 0 0
|
| 120 |
+
37 38 4 0 0 0
|
| 121 |
+
39 40 1 0 0 0
|
| 122 |
+
1 42 1 0 0 0
|
| 123 |
+
2 43 1 0 0 0
|
| 124 |
+
5 44 1 0 0 0
|
| 125 |
+
8 45 1 0 0 0
|
| 126 |
+
9 46 1 0 0 0
|
| 127 |
+
11 47 1 0 0 0
|
| 128 |
+
17 48 1 0 0 0
|
| 129 |
+
20 49 1 0 0 0
|
| 130 |
+
20 50 1 0 0 0
|
| 131 |
+
20 51 1 0 0 0
|
| 132 |
+
21 52 1 0 0 0
|
| 133 |
+
23 53 1 0 0 0
|
| 134 |
+
23 54 1 0 0 0
|
| 135 |
+
24 55 1 0 0 0
|
| 136 |
+
25 56 1 0 0 0
|
| 137 |
+
25 57 1 0 0 0
|
| 138 |
+
26 58 1 0 0 0
|
| 139 |
+
26 59 1 0 0 0
|
| 140 |
+
27 60 1 0 0 0
|
| 141 |
+
27 61 1 0 0 0
|
| 142 |
+
27 62 1 0 0 0
|
| 143 |
+
28 63 1 0 0 0
|
| 144 |
+
28 64 1 0 0 0
|
| 145 |
+
28 65 1 0 0 0
|
| 146 |
+
30 66 1 0 0 0
|
| 147 |
+
35 67 1 0 0 0
|
| 148 |
+
37 68 1 0 0 0
|
| 149 |
+
38 69 1 0 0 0
|
| 150 |
+
39 70 1 0 0 0
|
| 151 |
+
40 71 1 0 0 0
|
| 152 |
+
40 72 1 0 0 0
|
| 153 |
+
40 73 1 0 0 0
|
| 154 |
+
M END
|
| 155 |
+
$$$$
|
2og8/2og8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|