Add batch 108
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1b4h/1b4h_ligand.mol2 +141 -0
- 1b4h/1b4h_ligand.sdf +133 -0
- 1b4h/1b4h_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1b4h/1b4h_protein_processed_fix.pdb +0 -0
- 1ero/1ero_ligand.mol2 +99 -0
- 1ero/1ero_ligand.sdf +91 -0
- 1ero/1ero_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ero/1ero_protein_processed_fix.pdb +0 -0
- 1f8c/1f8c_ligand.mol2 +92 -0
- 1f8c/1f8c_ligand.sdf +84 -0
- 1f8c/1f8c_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1f8c/1f8c_protein_processed_fix.pdb +0 -0
- 1lvu/1lvu_ligand.mol2 +83 -0
- 1lvu/1lvu_ligand.sdf +77 -0
- 1lvu/1lvu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1lvu/1lvu_protein_processed_fix.pdb +0 -0
- 1m2x/1m2x_ligand.mol2 +72 -0
- 1m2x/1m2x_ligand.sdf +64 -0
- 1m2x/1m2x_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1m2x/1m2x_protein_processed_fix.pdb +0 -0
- 1nhv/1nhv_ligand.mol2 +134 -0
- 1nhv/1nhv_ligand.sdf +126 -0
- 1nhv/1nhv_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1nhv/1nhv_protein_processed_fix.pdb +0 -0
- 1o2v/1o2v_ligand.mol2 +102 -0
- 1o2v/1o2v_ligand.sdf +92 -0
- 1o2v/1o2v_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o2v/1o2v_protein_processed_fix.pdb +0 -0
- 1t7j/1t7j_ligand.mol2 +158 -0
- 1t7j/1t7j_ligand.sdf +148 -0
- 1t7j/1t7j_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1t7j/1t7j_protein_processed_fix.pdb +0 -0
- 1tmb/1tmb_ligand.mol2 +223 -0
- 1tmb/1tmb_ligand.sdf +211 -0
- 1tmb/1tmb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1tmb/1tmb_protein_processed_fix.pdb +0 -0
- 1y3y/1y3y_ligand.mol2 +111 -0
- 1y3y/1y3y_ligand.sdf +99 -0
- 1y3y/1y3y_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1y3y/1y3y_protein_processed_fix.pdb +0 -0
- 2evo/2evo_ligand.mol2 +75 -0
- 2evo/2evo_ligand.sdf +65 -0
- 2evo/2evo_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2evo/2evo_protein_processed_fix.pdb +0 -0
- 2foy/2foy_ligand.mol2 +99 -0
- 2foy/2foy_ligand.sdf +91 -0
- 2foy/2foy_protein_processed_fix.pdb +0 -0
- 2g96/2g96_ligand.mol2 +91 -0
- 2g96/2g96_ligand.sdf +85 -0
- 2g96/2g96_protein_esmfold_aligned_tr_fix.pdb +0 -0
1b4h/1b4h_ligand.mol2
ADDED
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@@ -0,0 +1,141 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1b4h_ligand
|
| 7 |
+
63 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 6.9040 16.5060 15.2410 N.4 1 LYS 0.2379
|
| 14 |
+
2 CA 6.4100 17.7980 14.6260 C.3 1 LYS 0.0650
|
| 15 |
+
3 C 5.1890 18.2950 15.3860 C.2 1 LYS 0.2267
|
| 16 |
+
4 O 4.4070 17.5010 15.9320 O.2 1 LYS -0.3907
|
| 17 |
+
5 CB 6.1910 17.6980 13.1300 C.3 1 LYS 0.0080
|
| 18 |
+
6 CG 5.1980 16.6440 12.6470 C.3 1 LYS -0.0410
|
| 19 |
+
7 CD 5.1970 16.5160 11.1200 C.3 1 LYS -0.0123
|
| 20 |
+
8 CE 6.4830 15.8710 10.5660 C.3 1 LYS -0.0354
|
| 21 |
+
9 NZ 6.5800 14.4150 10.9420 N.4 1 LYS 0.2185
|
| 22 |
+
10 N 5.0230 19.6170 15.4400 N.am 1 DAB -0.2608
|
| 23 |
+
11 CA 3.9130 20.2380 16.1670 C.3 1 DAB 0.1359
|
| 24 |
+
12 C 2.6180 20.2370 15.3780 C.2 1 DAB 0.2035
|
| 25 |
+
13 O 2.6140 20.4860 14.1800 O.2 1 DAB -0.3944
|
| 26 |
+
14 CB 4.2460 21.7250 16.4190 C.3 1 DAB 0.0278
|
| 27 |
+
15 CG 5.3280 21.7390 17.5140 C.3 1 DAB -0.0311
|
| 28 |
+
16 ND 4.8950 21.6090 18.8560 N.4 1 DAB 0.2187
|
| 29 |
+
17 N 1.5270 19.8830 16.0720 N.am 1 LYS -0.2695
|
| 30 |
+
18 CA 0.2520 19.8540 15.4020 C.3 1 LYS 0.0944
|
| 31 |
+
19 C -0.7500 20.7010 16.2050 C.2 1 LYS 0.0601
|
| 32 |
+
20 O -1.7660 21.0200 15.5720 O.co2 1 LYS -0.5666
|
| 33 |
+
21 CB -0.3560 18.4420 15.2850 C.3 1 LYS -0.0177
|
| 34 |
+
22 CG -1.3050 18.4360 14.0740 C.3 1 LYS -0.0446
|
| 35 |
+
23 CD -2.2080 17.2240 14.1400 C.3 1 LYS -0.0125
|
| 36 |
+
24 CE -2.6000 16.7050 12.7880 C.3 1 LYS -0.0354
|
| 37 |
+
25 NZ -3.6240 17.4370 12.0800 N.4 1 LYS 0.2185
|
| 38 |
+
26 OXT -0.5670 21.0090 17.3870 O.co2 1 LYS -0.5666
|
| 39 |
+
27 H1 7.7125 16.1805 14.7347 H 1 LYS 0.2015
|
| 40 |
+
28 H2 6.1755 15.8110 15.1933 H 1 LYS 0.2015
|
| 41 |
+
29 H3 7.1530 16.6661 16.2045 H 1 LYS 0.2015
|
| 42 |
+
30 H4 7.2030 18.5463 14.7713 H 1 LYS 0.1098
|
| 43 |
+
31 H5 7.1632 17.4762 12.6658 H 1 LYS 0.0346
|
| 44 |
+
32 H6 5.8326 18.6774 12.7803 H 1 LYS 0.0346
|
| 45 |
+
33 H7 4.1888 16.9271 12.9806 H 1 LYS 0.0270
|
| 46 |
+
34 H8 5.4699 15.6723 13.0849 H 1 LYS 0.0270
|
| 47 |
+
35 H9 5.0939 17.5209 10.6846 H 1 LYS 0.0317
|
| 48 |
+
36 H10 4.3382 15.8970 10.8212 H 1 LYS 0.0317
|
| 49 |
+
37 H11 7.3542 16.4039 10.9746 H 1 LYS 0.0813
|
| 50 |
+
38 H12 6.4817 15.9571 9.4694 H 1 LYS 0.0813
|
| 51 |
+
39 H13 7.4301 14.0265 10.5646 H 1 LYS 0.1994
|
| 52 |
+
40 H14 5.7877 13.9175 10.5668 H 1 LYS 0.1994
|
| 53 |
+
41 H15 6.5872 14.3270 11.9461 H 1 LYS 0.1994
|
| 54 |
+
42 H16 5.6793 20.2053 14.9676 H 1 DAB 0.1885
|
| 55 |
+
43 H17 3.7671 19.7088 17.1202 H 1 DAB 0.0802
|
| 56 |
+
44 H18 3.3502 22.2646 16.7602 H 1 DAB 0.0364
|
| 57 |
+
45 H19 4.6274 22.1923 15.4991 H 1 DAB 0.0364
|
| 58 |
+
46 H20 5.8687 22.6934 17.4322 H 1 DAB 0.0815
|
| 59 |
+
47 H21 6.0181 20.9077 17.3074 H 1 DAB 0.0815
|
| 60 |
+
48 H22 5.6937 21.6329 19.4705 H 1 DAB 0.1994
|
| 61 |
+
49 H23 4.4101 20.7326 18.9692 H 1 DAB 0.1994
|
| 62 |
+
50 H24 4.2732 22.3690 19.0836 H 1 DAB 0.1994
|
| 63 |
+
51 H25 1.5972 19.6427 17.0402 H 1 LYS 0.1875
|
| 64 |
+
52 H26 0.3767 20.2747 14.3933 H 1 LYS 0.0726
|
| 65 |
+
53 H27 -0.9160 18.1989 16.2001 H 1 LYS 0.0305
|
| 66 |
+
54 H28 0.4438 17.7015 15.1369 H 1 LYS 0.0305
|
| 67 |
+
55 H29 -0.7143 18.4018 13.1467 H 1 LYS 0.0269
|
| 68 |
+
56 H30 -1.9177 19.3495 14.0850 H 1 LYS 0.0269
|
| 69 |
+
57 H31 -3.1217 17.4981 14.6876 H 1 LYS 0.0317
|
| 70 |
+
58 H32 -1.6814 16.4247 14.6821 H 1 LYS 0.0317
|
| 71 |
+
59 H33 -2.9590 15.6735 12.9190 H 1 LYS 0.0813
|
| 72 |
+
60 H34 -1.6979 16.7021 12.1585 H 1 LYS 0.0813
|
| 73 |
+
61 H35 -3.7994 16.9949 11.1913 H 1 LYS 0.1994
|
| 74 |
+
62 H36 -3.3159 18.3848 11.9288 H 1 LYS 0.1994
|
| 75 |
+
63 H37 -4.4715 17.4422 12.6257 H 1 LYS 0.1994
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 3 2 1
|
| 78 |
+
2 2 5 1
|
| 79 |
+
3 2 1 1
|
| 80 |
+
4 5 6 1
|
| 81 |
+
5 6 7 1
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| 82 |
+
6 7 8 1
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| 83 |
+
7 8 9 1
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| 84 |
+
8 3 4 2
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| 85 |
+
9 11 10 1
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| 86 |
+
10 11 14 1
|
| 87 |
+
11 12 11 1
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| 88 |
+
12 12 13 2
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| 89 |
+
13 14 15 1
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| 90 |
+
14 15 16 1
|
| 91 |
+
15 18 19 1
|
| 92 |
+
16 18 21 1
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| 93 |
+
17 17 18 1
|
| 94 |
+
18 21 22 1
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| 95 |
+
19 22 23 1
|
| 96 |
+
20 23 24 1
|
| 97 |
+
21 24 25 1
|
| 98 |
+
22 19 26 ar
|
| 99 |
+
23 19 20 ar
|
| 100 |
+
24 10 3 am
|
| 101 |
+
25 12 17 am
|
| 102 |
+
26 1 27 1
|
| 103 |
+
27 1 28 1
|
| 104 |
+
28 1 29 1
|
| 105 |
+
29 2 30 1
|
| 106 |
+
30 5 31 1
|
| 107 |
+
31 5 32 1
|
| 108 |
+
32 6 33 1
|
| 109 |
+
33 6 34 1
|
| 110 |
+
34 7 35 1
|
| 111 |
+
35 7 36 1
|
| 112 |
+
36 8 37 1
|
| 113 |
+
37 8 38 1
|
| 114 |
+
38 9 39 1
|
| 115 |
+
39 9 40 1
|
| 116 |
+
40 9 41 1
|
| 117 |
+
41 10 42 1
|
| 118 |
+
42 11 43 1
|
| 119 |
+
43 14 44 1
|
| 120 |
+
44 14 45 1
|
| 121 |
+
45 15 46 1
|
| 122 |
+
46 15 47 1
|
| 123 |
+
47 16 48 1
|
| 124 |
+
48 16 49 1
|
| 125 |
+
49 16 50 1
|
| 126 |
+
50 17 51 1
|
| 127 |
+
51 18 52 1
|
| 128 |
+
52 21 53 1
|
| 129 |
+
53 21 54 1
|
| 130 |
+
54 22 55 1
|
| 131 |
+
55 22 56 1
|
| 132 |
+
56 23 57 1
|
| 133 |
+
57 23 58 1
|
| 134 |
+
58 24 59 1
|
| 135 |
+
59 24 60 1
|
| 136 |
+
60 25 61 1
|
| 137 |
+
61 25 62 1
|
| 138 |
+
62 25 63 1
|
| 139 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 140 |
+
1 LYS 1
|
| 141 |
+
|
1b4h/1b4h_ligand.sdf
ADDED
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@@ -0,0 +1,133 @@
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| 1 |
+
1b4h_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
64 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.9040 16.5060 15.2410 N 0 3 0 0 0
|
| 6 |
+
6.4100 17.7980 14.6260 C 0 0 0 0 0
|
| 7 |
+
5.1890 18.2950 15.3860 C 0 0 0 0 0
|
| 8 |
+
4.4070 17.5010 15.9320 O 0 0 0 0 0
|
| 9 |
+
6.1910 17.6980 13.1300 C 0 0 0 0 0
|
| 10 |
+
5.1980 16.6440 12.6470 C 0 0 0 0 0
|
| 11 |
+
5.1970 16.5160 11.1200 C 0 0 0 0 0
|
| 12 |
+
6.4830 15.8710 10.5660 C 0 0 0 0 0
|
| 13 |
+
6.5800 14.4150 10.9420 N 0 3 0 0 0
|
| 14 |
+
5.0230 19.6170 15.4400 N 0 0 0 0 0
|
| 15 |
+
3.9130 20.2380 16.1670 C 0 0 0 0 0
|
| 16 |
+
2.6180 20.2370 15.3780 C 0 0 0 0 0
|
| 17 |
+
2.6140 20.4860 14.1800 O 0 0 0 0 0
|
| 18 |
+
4.2460 21.7250 16.4190 C 0 0 0 0 0
|
| 19 |
+
5.3280 21.7390 17.5140 C 0 0 0 0 0
|
| 20 |
+
4.8950 21.6090 18.8560 N 0 3 0 0 0
|
| 21 |
+
1.5270 19.8830 16.0720 N 0 0 0 0 0
|
| 22 |
+
0.2520 19.8540 15.4020 C 0 0 0 0 0
|
| 23 |
+
-0.7500 20.7010 16.2050 C 0 0 0 0 0
|
| 24 |
+
-1.7660 21.0200 15.5720 O 0 0 0 0 0
|
| 25 |
+
-0.3560 18.4420 15.2850 C 0 0 0 0 0
|
| 26 |
+
-1.3050 18.4360 14.0740 C 0 0 0 0 0
|
| 27 |
+
-2.2080 17.2240 14.1400 C 0 0 0 0 0
|
| 28 |
+
-2.6000 16.7050 12.7880 C 0 0 0 0 0
|
| 29 |
+
-3.6240 17.4370 12.0800 N 0 3 0 0 0
|
| 30 |
+
-0.5670 21.0090 17.3870 O 0 0 0 0 0
|
| 31 |
+
7.0319 16.6357 16.2446 H 0 0 0 0 0
|
| 32 |
+
6.2184 15.7688 15.0769 H 0 0 0 0 0
|
| 33 |
+
7.7933 16.2460 14.8144 H 0 0 0 0 0
|
| 34 |
+
7.1946 18.5476 14.7291 H 0 0 0 0 0
|
| 35 |
+
7.1547 17.4173 12.7052 H 0 0 0 0 0
|
| 36 |
+
5.7788 18.6594 12.8236 H 0 0 0 0 0
|
| 37 |
+
4.1996 16.9442 12.9652 H 0 0 0 0 0
|
| 38 |
+
5.4880 15.6823 13.0701 H 0 0 0 0 0
|
| 39 |
+
5.1246 17.5207 10.7036 H 0 0 0 0 0
|
| 40 |
+
4.3594 15.8763 10.8419 H 0 0 0 0 0
|
| 41 |
+
7.3405 16.3938 10.9896 H 0 0 0 0 0
|
| 42 |
+
6.4646 15.9453 9.4787 H 0 0 0 0 0
|
| 43 |
+
7.4405 14.0229 10.5596 H 0 0 0 0 0
|
| 44 |
+
6.5872 14.3273 11.9582 H 0 0 0 0 0
|
| 45 |
+
5.7777 13.9127 10.5618 H 0 0 0 0 0
|
| 46 |
+
5.6925 20.2170 14.9581 H 0 0 0 0 0
|
| 47 |
+
3.7850 19.6606 17.0826 H 0 0 0 0 0
|
| 48 |
+
3.3614 22.2798 16.7316 H 0 0 0 0 0
|
| 49 |
+
4.5996 22.2097 15.5090 H 0 0 0 0 0
|
| 50 |
+
5.8003 22.7193 17.4498 H 0 0 0 0 0
|
| 51 |
+
5.9551 20.8687 17.3205 H 0 0 0 0 0
|
| 52 |
+
5.7039 21.6333 19.4769 H 0 0 0 0 0
|
| 53 |
+
4.2659 22.3785 19.0851 H 0 0 0 0 0
|
| 54 |
+
4.4044 20.7219 18.9693 H 0 0 0 0 0
|
| 55 |
+
1.5986 19.6379 17.0595 H 0 0 0 0 0
|
| 56 |
+
0.4294 20.2349 14.3962 H 0 0 0 0 0
|
| 57 |
+
-1.7033 20.6804 14.6762 H 0 0 0 0 0
|
| 58 |
+
-0.9017 18.1890 16.1940 H 0 0 0 0 0
|
| 59 |
+
0.4321 17.7010 15.1512 H 0 0 0 0 0
|
| 60 |
+
-0.7188 18.4003 13.1557 H 0 0 0 0 0
|
| 61 |
+
-1.9129 19.3407 14.0868 H 0 0 0 0 0
|
| 62 |
+
-3.1205 17.5197 14.6577 H 0 0 0 0 0
|
| 63 |
+
-1.6613 16.4322 14.6521 H 0 0 0 0 0
|
| 64 |
+
-3.0079 15.7085 12.9572 H 0 0 0 0 0
|
| 65 |
+
-1.7040 16.7720 12.1709 H 0 0 0 0 0
|
| 66 |
+
-3.8006 16.9888 11.1809 H 0 0 0 0 0
|
| 67 |
+
-4.4810 17.4416 12.6331 H 0 0 0 0 0
|
| 68 |
+
-3.3111 18.3958 11.9276 H 0 0 0 0 0
|
| 69 |
+
3 2 1 0 0 0
|
| 70 |
+
2 5 1 0 0 0
|
| 71 |
+
2 1 1 0 0 0
|
| 72 |
+
5 6 1 0 0 0
|
| 73 |
+
6 7 1 0 0 0
|
| 74 |
+
7 8 1 0 0 0
|
| 75 |
+
8 9 1 0 0 0
|
| 76 |
+
3 4 2 0 0 0
|
| 77 |
+
11 10 1 0 0 0
|
| 78 |
+
11 14 1 0 0 0
|
| 79 |
+
12 11 1 0 0 0
|
| 80 |
+
12 13 2 0 0 0
|
| 81 |
+
14 15 1 0 0 0
|
| 82 |
+
15 16 1 0 0 0
|
| 83 |
+
18 19 1 0 0 0
|
| 84 |
+
18 21 1 0 0 0
|
| 85 |
+
17 18 1 0 0 0
|
| 86 |
+
21 22 1 0 0 0
|
| 87 |
+
22 23 1 0 0 0
|
| 88 |
+
23 24 1 0 0 0
|
| 89 |
+
24 25 1 0 0 0
|
| 90 |
+
19 26 2 0 0 0
|
| 91 |
+
19 20 1 0 0 0
|
| 92 |
+
10 3 1 0 0 0
|
| 93 |
+
12 17 1 0 0 0
|
| 94 |
+
1 27 1 0 0 0
|
| 95 |
+
1 28 1 0 0 0
|
| 96 |
+
1 29 1 0 0 0
|
| 97 |
+
2 30 1 0 0 0
|
| 98 |
+
5 31 1 0 0 0
|
| 99 |
+
5 32 1 0 0 0
|
| 100 |
+
6 33 1 0 0 0
|
| 101 |
+
6 34 1 0 0 0
|
| 102 |
+
7 35 1 0 0 0
|
| 103 |
+
7 36 1 0 0 0
|
| 104 |
+
8 37 1 0 0 0
|
| 105 |
+
8 38 1 0 0 0
|
| 106 |
+
9 39 1 0 0 0
|
| 107 |
+
9 40 1 0 0 0
|
| 108 |
+
9 41 1 0 0 0
|
| 109 |
+
10 42 1 0 0 0
|
| 110 |
+
11 43 1 0 0 0
|
| 111 |
+
14 44 1 0 0 0
|
| 112 |
+
14 45 1 0 0 0
|
| 113 |
+
15 46 1 0 0 0
|
| 114 |
+
15 47 1 0 0 0
|
| 115 |
+
16 48 1 0 0 0
|
| 116 |
+
16 49 1 0 0 0
|
| 117 |
+
16 50 1 0 0 0
|
| 118 |
+
17 51 1 0 0 0
|
| 119 |
+
18 52 1 0 0 0
|
| 120 |
+
20 53 1 0 0 0
|
| 121 |
+
21 54 1 0 0 0
|
| 122 |
+
21 55 1 0 0 0
|
| 123 |
+
22 56 1 0 0 0
|
| 124 |
+
22 57 1 0 0 0
|
| 125 |
+
23 58 1 0 0 0
|
| 126 |
+
23 59 1 0 0 0
|
| 127 |
+
24 60 1 0 0 0
|
| 128 |
+
24 61 1 0 0 0
|
| 129 |
+
25 62 1 0 0 0
|
| 130 |
+
25 63 1 0 0 0
|
| 131 |
+
25 64 1 0 0 0
|
| 132 |
+
M END
|
| 133 |
+
$$$$
|
1b4h/1b4h_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b4h/1b4h_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ero/1ero_ligand.mol2
ADDED
|
@@ -0,0 +1,99 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ero_ligand
|
| 7 |
+
41 42 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C2 40.6060 38.2530 31.6170 C.3 1 BJP -0.0043
|
| 14 |
+
2 C1 39.3440 38.1560 32.5030 C.3 1 BJP 0.0628
|
| 15 |
+
3 C11 42.1430 33.5950 29.1060 C.2 1 BJP 0.0613
|
| 16 |
+
4 O3 41.2050 33.4320 28.3110 O.co2 1 BJP -0.5607
|
| 17 |
+
5 O4 43.1470 32.8230 29.1750 O.co2 1 BJP -0.5607
|
| 18 |
+
6 B 38.3540 37.0660 31.9790 B 1 BJP 0.7185
|
| 19 |
+
7 OB1 38.7210 35.7600 32.4630 O.3 1 BJP -0.4966
|
| 20 |
+
8 C6 42.8620 36.8800 32.1550 C.ar 1 BJP -0.0577
|
| 21 |
+
9 C5 41.5380 37.0390 31.3630 C.ar 1 BJP -0.0386
|
| 22 |
+
10 C7 43.7960 35.6720 31.8850 C.ar 1 BJP -0.0650
|
| 23 |
+
11 C10 41.1400 36.0010 30.2940 C.ar 1 BJP -0.0462
|
| 24 |
+
12 C8 43.3960 34.6350 30.8060 C.ar 1 BJP -0.0546
|
| 25 |
+
13 C9 42.0740 34.8160 30.0300 C.ar 1 BJP 0.0035
|
| 26 |
+
14 OB2 37.1220 37.5390 32.6150 O.3 1 BJP -0.4966
|
| 27 |
+
15 C19 42.8300 37.8170 35.3760 C.ar 1 BJP -0.0243
|
| 28 |
+
16 C20 43.5400 38.9400 34.8940 C.ar 1 BJP -0.0580
|
| 29 |
+
17 C21 44.9110 38.8130 34.6150 C.ar 1 BJP -0.0681
|
| 30 |
+
18 C22 45.5540 37.5790 34.8020 C.ar 1 BJP -0.0684
|
| 31 |
+
19 C23 44.8250 36.4870 35.2960 C.ar 1 BJP -0.0681
|
| 32 |
+
20 C24 43.4570 36.5860 35.5060 C.ar 1 BJP -0.0580
|
| 33 |
+
21 C25 41.4410 37.7880 35.6230 C.3 1 BJP 0.0703
|
| 34 |
+
22 C26 40.7620 38.4910 34.4220 C.2 1 BJP 0.1868
|
| 35 |
+
23 O6 40.9920 39.6620 34.0870 O.2 1 BJP -0.3941
|
| 36 |
+
24 N1 39.9560 37.7010 33.7310 N.am 1 BJP -0.2901
|
| 37 |
+
25 H1 41.2365 39.0340 32.0669 H 1 BJP 0.0436
|
| 38 |
+
26 H2 40.2603 38.5858 30.6272 H 1 BJP 0.0436
|
| 39 |
+
27 H3 38.8305 39.1227 32.6117 H 1 BJP 0.0454
|
| 40 |
+
28 H4 38.8594 35.7989 33.4021 H 1 BJP 0.1667
|
| 41 |
+
29 H5 43.1358 37.6171 32.9011 H 1 BJP 0.0578
|
| 42 |
+
30 H6 44.7172 35.5547 32.4442 H 1 BJP 0.0606
|
| 43 |
+
31 H7 40.2151 36.1082 29.7389 H 1 BJP 0.0589
|
| 44 |
+
32 H8 44.0399 33.7883 30.5974 H 1 BJP 0.0593
|
| 45 |
+
33 H9 36.9036 38.4001 32.2784 H 1 BJP 0.1667
|
| 46 |
+
34 H10 43.0336 39.8863 34.7417 H 1 BJP 0.0561
|
| 47 |
+
35 H11 45.4724 39.6677 34.2554 H 1 BJP 0.0600
|
| 48 |
+
36 H12 46.6065 37.4708 34.5663 H 1 BJP 0.0561
|
| 49 |
+
37 H13 45.3356 35.5564 35.5159 H 1 BJP 0.0600
|
| 50 |
+
38 H14 42.8812 35.7064 35.7702 H 1 BJP 0.0561
|
| 51 |
+
39 H15 41.2103 38.3234 36.5558 H 1 BJP 0.0659
|
| 52 |
+
40 H16 41.0912 36.7480 35.7010 H 1 BJP 0.0659
|
| 53 |
+
41 H17 39.7677 36.7766 34.0629 H 1 BJP 0.1842
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 2 1 1
|
| 56 |
+
2 1 9 1
|
| 57 |
+
3 2 6 1
|
| 58 |
+
4 24 2 1
|
| 59 |
+
5 3 4 ar
|
| 60 |
+
6 3 5 ar
|
| 61 |
+
7 13 3 1
|
| 62 |
+
8 6 7 1
|
| 63 |
+
9 6 14 1
|
| 64 |
+
10 9 8 ar
|
| 65 |
+
11 8 10 ar
|
| 66 |
+
12 9 11 ar
|
| 67 |
+
13 10 12 ar
|
| 68 |
+
14 11 13 ar
|
| 69 |
+
15 13 12 ar
|
| 70 |
+
16 15 16 ar
|
| 71 |
+
17 15 20 ar
|
| 72 |
+
18 21 15 1
|
| 73 |
+
19 16 17 ar
|
| 74 |
+
20 17 18 ar
|
| 75 |
+
21 19 18 ar
|
| 76 |
+
22 20 19 ar
|
| 77 |
+
23 22 21 1
|
| 78 |
+
24 22 23 2
|
| 79 |
+
25 22 24 am
|
| 80 |
+
26 1 25 1
|
| 81 |
+
27 1 26 1
|
| 82 |
+
28 2 27 1
|
| 83 |
+
29 7 28 1
|
| 84 |
+
30 8 29 1
|
| 85 |
+
31 10 30 1
|
| 86 |
+
32 11 31 1
|
| 87 |
+
33 12 32 1
|
| 88 |
+
34 14 33 1
|
| 89 |
+
35 16 34 1
|
| 90 |
+
36 17 35 1
|
| 91 |
+
37 18 36 1
|
| 92 |
+
38 19 37 1
|
| 93 |
+
39 20 38 1
|
| 94 |
+
40 21 39 1
|
| 95 |
+
41 21 40 1
|
| 96 |
+
42 24 41 1
|
| 97 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 98 |
+
1 BJP 1
|
| 99 |
+
|
1ero/1ero_ligand.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ero_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
40.6060 38.2530 31.6170 C 0 0 0 0 0
|
| 6 |
+
39.3440 38.1560 32.5030 C 0 0 0 0 0
|
| 7 |
+
42.1430 33.5950 29.1060 C 0 0 0 0 0
|
| 8 |
+
41.2050 33.4320 28.3110 O 0 0 0 0 0
|
| 9 |
+
43.1470 32.8230 29.1750 O 0 0 0 0 0
|
| 10 |
+
38.3540 37.0660 31.9790 B 0 0 0 0 0
|
| 11 |
+
38.7210 35.7600 32.4630 O 0 0 0 0 0
|
| 12 |
+
42.8620 36.8800 32.1550 C 0 0 0 0 0
|
| 13 |
+
41.5380 37.0390 31.3630 C 0 0 0 0 0
|
| 14 |
+
43.7960 35.6720 31.8850 C 0 0 0 0 0
|
| 15 |
+
41.1400 36.0010 30.2940 C 0 0 0 0 0
|
| 16 |
+
43.3960 34.6350 30.8060 C 0 0 0 0 0
|
| 17 |
+
42.0740 34.8160 30.0300 C 0 0 0 0 0
|
| 18 |
+
37.1220 37.5390 32.6150 O 0 0 0 0 0
|
| 19 |
+
42.8300 37.8170 35.3760 C 0 0 0 0 0
|
| 20 |
+
43.5400 38.9400 34.8940 C 0 0 0 0 0
|
| 21 |
+
44.9110 38.8130 34.6150 C 0 0 0 0 0
|
| 22 |
+
45.5540 37.5790 34.8020 C 0 0 0 0 0
|
| 23 |
+
44.8250 36.4870 35.2960 C 0 0 0 0 0
|
| 24 |
+
43.4570 36.5860 35.5060 C 0 0 0 0 0
|
| 25 |
+
41.4410 37.7880 35.6230 C 0 0 0 0 0
|
| 26 |
+
40.7620 38.4910 34.4220 C 0 0 0 0 0
|
| 27 |
+
40.9920 39.6620 34.0870 O 0 0 0 0 0
|
| 28 |
+
39.9560 37.7010 33.7310 N 0 0 0 0 0
|
| 29 |
+
41.2428 38.9520 32.1591 H 0 0 0 0 0
|
| 30 |
+
40.2047 38.4753 30.6283 H 0 0 0 0 0
|
| 31 |
+
38.7578 39.0732 32.5602 H 0 0 0 0 0
|
| 32 |
+
43.7453 33.1381 29.8565 H 0 0 0 0 0
|
| 33 |
+
39.5295 35.4753 32.0307 H 0 0 0 0 0
|
| 34 |
+
43.1374 37.6212 32.9053 H 0 0 0 0 0
|
| 35 |
+
44.7223 35.5540 32.4473 H 0 0 0 0 0
|
| 36 |
+
40.2100 36.1088 29.7359 H 0 0 0 0 0
|
| 37 |
+
44.0434 33.7836 30.5962 H 0 0 0 0 0
|
| 38 |
+
36.9013 38.4092 32.2749 H 0 0 0 0 0
|
| 39 |
+
43.0308 39.8915 34.7409 H 0 0 0 0 0
|
| 40 |
+
45.4755 39.6725 34.2534 H 0 0 0 0 0
|
| 41 |
+
46.6123 37.4702 34.5650 H 0 0 0 0 0
|
| 42 |
+
45.3384 35.5513 35.5171 H 0 0 0 0 0
|
| 43 |
+
42.8780 35.7015 35.7717 H 0 0 0 0 0
|
| 44 |
+
41.2015 38.2961 36.5571 H 0 0 0 0 0
|
| 45 |
+
41.0855 36.7627 35.7251 H 0 0 0 0 0
|
| 46 |
+
39.7640 36.7582 34.0695 H 0 0 0 0 0
|
| 47 |
+
2 1 1 0 0 0
|
| 48 |
+
1 9 1 0 0 0
|
| 49 |
+
2 6 1 0 0 0
|
| 50 |
+
24 2 1 0 0 0
|
| 51 |
+
3 4 2 0 0 0
|
| 52 |
+
3 5 1 0 0 0
|
| 53 |
+
13 3 1 0 0 0
|
| 54 |
+
6 7 1 0 0 0
|
| 55 |
+
6 14 1 0 0 0
|
| 56 |
+
9 8 4 0 0 0
|
| 57 |
+
8 10 4 0 0 0
|
| 58 |
+
9 11 4 0 0 0
|
| 59 |
+
10 12 4 0 0 0
|
| 60 |
+
11 13 4 0 0 0
|
| 61 |
+
13 12 4 0 0 0
|
| 62 |
+
15 16 4 0 0 0
|
| 63 |
+
15 20 4 0 0 0
|
| 64 |
+
21 15 1 0 0 0
|
| 65 |
+
16 17 4 0 0 0
|
| 66 |
+
17 18 4 0 0 0
|
| 67 |
+
19 18 4 0 0 0
|
| 68 |
+
20 19 4 0 0 0
|
| 69 |
+
22 21 1 0 0 0
|
| 70 |
+
22 23 2 0 0 0
|
| 71 |
+
22 24 1 0 0 0
|
| 72 |
+
1 25 1 0 0 0
|
| 73 |
+
1 26 1 0 0 0
|
| 74 |
+
2 27 1 0 0 0
|
| 75 |
+
5 28 1 0 0 0
|
| 76 |
+
7 29 1 0 0 0
|
| 77 |
+
8 30 1 0 0 0
|
| 78 |
+
10 31 1 0 0 0
|
| 79 |
+
11 32 1 0 0 0
|
| 80 |
+
12 33 1 0 0 0
|
| 81 |
+
14 34 1 0 0 0
|
| 82 |
+
16 35 1 0 0 0
|
| 83 |
+
17 36 1 0 0 0
|
| 84 |
+
18 37 1 0 0 0
|
| 85 |
+
19 38 1 0 0 0
|
| 86 |
+
20 39 1 0 0 0
|
| 87 |
+
21 40 1 0 0 0
|
| 88 |
+
21 41 1 0 0 0
|
| 89 |
+
24 42 1 0 0 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
1ero/1ero_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ero/1ero_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1f8c/1f8c_ligand.mol2
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1f8c_ligand
|
| 7 |
+
38 38 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 23.6220 19.8430 64.7310 C.2 1 4AM 0.0810
|
| 14 |
+
2 O1A 24.2570 20.9160 64.8860 O.co2 1 4AM -0.5623
|
| 15 |
+
3 O1B 22.4850 19.6690 65.2240 O.co2 1 4AM -0.5623
|
| 16 |
+
4 C2 24.2210 18.8310 63.9840 C.2 1 4AM 0.1116
|
| 17 |
+
5 C3 23.5600 17.6820 63.5700 C.2 1 4AM -0.0085
|
| 18 |
+
6 C4 24.2010 16.6430 62.6040 C.3 1 4AM 0.0210
|
| 19 |
+
7 N4 23.7390 15.3230 63.0390 N.4 1 4AM 0.2321
|
| 20 |
+
8 C5 25.7310 16.7040 62.6890 C.3 1 4AM 0.1228
|
| 21 |
+
9 N5 26.2920 15.9280 61.5680 N.am 1 4AM -0.2741
|
| 22 |
+
10 C10 26.9500 14.7930 61.7730 C.2 1 4AM 0.1735
|
| 23 |
+
11 O10 27.1520 14.3300 62.8950 O.2 1 4AM -0.3974
|
| 24 |
+
12 C11 27.4640 14.0820 60.5440 C.3 1 4AM 0.0257
|
| 25 |
+
13 C6 26.1990 18.1920 62.5950 C.3 1 4AM 0.1349
|
| 26 |
+
14 O6 25.5900 18.9820 63.6860 O.3 1 4AM -0.3186
|
| 27 |
+
15 C7 27.7650 18.3640 62.7240 C.3 1 4AM 0.1156
|
| 28 |
+
16 O7 28.1620 17.9130 64.0430 O.3 1 4AM -0.3861
|
| 29 |
+
17 C8 28.1250 19.8500 62.5530 C.3 1 4AM 0.1068
|
| 30 |
+
18 O8 27.7280 20.2830 61.2890 O.3 1 4AM -0.3869
|
| 31 |
+
19 C9 29.6270 20.1300 62.7320 C.3 1 4AM 0.0727
|
| 32 |
+
20 O9 30.4300 19.4150 61.8240 O.3 1 4AM -0.3924
|
| 33 |
+
21 H1 22.5508 17.5001 63.9365 H 1 4AM 0.0510
|
| 34 |
+
22 H2 23.8808 16.8388 61.5700 H 1 4AM 0.0996
|
| 35 |
+
23 H3 22.7333 15.2837 62.9828 H 1 4AM 0.2008
|
| 36 |
+
24 H4 24.0289 15.1624 63.9910 H 1 4AM 0.2008
|
| 37 |
+
25 H5 24.1367 14.6144 62.4426 H 1 4AM 0.2008
|
| 38 |
+
26 H6 26.0683 16.2730 63.6432 H 1 4AM 0.0664
|
| 39 |
+
27 H7 26.1745 16.2636 60.6333 H 1 4AM 0.1859
|
| 40 |
+
28 H8 27.9872 13.1622 60.8445 H 1 4AM 0.0467
|
| 41 |
+
29 H9 28.1605 14.7402 60.0040 H 1 4AM 0.0467
|
| 42 |
+
30 H10 26.6188 13.8256 59.8883 H 1 4AM 0.0467
|
| 43 |
+
31 H11 25.8755 18.5947 61.6238 H 1 4AM 0.0698
|
| 44 |
+
32 H12 28.2751 17.7668 61.9539 H 1 4AM 0.0650
|
| 45 |
+
33 H13 27.7077 18.4252 64.7016 H 1 4AM 0.2100
|
| 46 |
+
34 H14 27.5762 20.4239 63.3141 H 1 4AM 0.0643
|
| 47 |
+
35 H15 27.8916 21.2154 61.2090 H 1 4AM 0.2100
|
| 48 |
+
36 H16 29.9171 19.8475 63.7547 H 1 4AM 0.0584
|
| 49 |
+
37 H17 29.8034 21.2057 62.5847 H 1 4AM 0.0584
|
| 50 |
+
38 H18 30.1941 19.6566 60.9361 H 1 4AM 0.2095
|
| 51 |
+
@<TRIPOS>BOND
|
| 52 |
+
1 4 1 1
|
| 53 |
+
2 1 3 ar
|
| 54 |
+
3 1 2 ar
|
| 55 |
+
4 4 14 1
|
| 56 |
+
5 4 5 2
|
| 57 |
+
6 5 6 1
|
| 58 |
+
7 6 8 1
|
| 59 |
+
8 6 7 1
|
| 60 |
+
9 8 13 1
|
| 61 |
+
10 8 9 1
|
| 62 |
+
11 9 10 am
|
| 63 |
+
12 10 12 1
|
| 64 |
+
13 10 11 2
|
| 65 |
+
14 13 15 1
|
| 66 |
+
15 13 14 1
|
| 67 |
+
16 15 17 1
|
| 68 |
+
17 15 16 1
|
| 69 |
+
18 17 19 1
|
| 70 |
+
19 17 18 1
|
| 71 |
+
20 19 20 1
|
| 72 |
+
21 5 21 1
|
| 73 |
+
22 6 22 1
|
| 74 |
+
23 7 23 1
|
| 75 |
+
24 7 24 1
|
| 76 |
+
25 7 25 1
|
| 77 |
+
26 8 26 1
|
| 78 |
+
27 9 27 1
|
| 79 |
+
28 12 28 1
|
| 80 |
+
29 12 29 1
|
| 81 |
+
30 12 30 1
|
| 82 |
+
31 13 31 1
|
| 83 |
+
32 15 32 1
|
| 84 |
+
33 16 33 1
|
| 85 |
+
34 17 34 1
|
| 86 |
+
35 18 35 1
|
| 87 |
+
36 19 36 1
|
| 88 |
+
37 19 37 1
|
| 89 |
+
38 20 38 1
|
| 90 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 91 |
+
1 4AM 1
|
| 92 |
+
|
1f8c/1f8c_ligand.sdf
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1f8c_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.6220 19.8430 64.7310 C 0 0 0 0 0
|
| 6 |
+
24.2570 20.9160 64.8860 O 0 0 0 0 0
|
| 7 |
+
22.4850 19.6690 65.2240 O 0 0 0 0 0
|
| 8 |
+
24.2210 18.8310 63.9840 C 0 0 0 0 0
|
| 9 |
+
23.5600 17.6820 63.5700 C 0 0 0 0 0
|
| 10 |
+
24.2010 16.6430 62.6040 C 0 0 0 0 0
|
| 11 |
+
23.7390 15.3230 63.0390 N 0 3 0 0 0
|
| 12 |
+
25.7310 16.7040 62.6890 C 0 0 0 0 0
|
| 13 |
+
26.2920 15.9280 61.5680 N 0 0 0 0 0
|
| 14 |
+
26.9500 14.7930 61.7730 C 0 0 0 0 0
|
| 15 |
+
27.1520 14.3300 62.8950 O 0 0 0 0 0
|
| 16 |
+
27.4640 14.0820 60.5440 C 0 0 0 0 0
|
| 17 |
+
26.1990 18.1920 62.5950 C 0 0 0 0 0
|
| 18 |
+
25.5900 18.9820 63.6860 O 0 0 0 0 0
|
| 19 |
+
27.7650 18.3640 62.7240 C 0 0 0 0 0
|
| 20 |
+
28.1620 17.9130 64.0430 O 0 0 0 0 0
|
| 21 |
+
28.1250 19.8500 62.5530 C 0 0 0 0 0
|
| 22 |
+
27.7280 20.2830 61.2890 O 0 0 0 0 0
|
| 23 |
+
29.6270 20.1300 62.7320 C 0 0 0 0 0
|
| 24 |
+
30.4300 19.4150 61.8240 O 0 0 0 0 0
|
| 25 |
+
25.1023 20.8542 64.4352 H 0 0 0 0 0
|
| 26 |
+
22.5499 17.5000 63.9368 H 0 0 0 0 0
|
| 27 |
+
23.9143 16.8487 61.5727 H 0 0 0 0 0
|
| 28 |
+
22.7213 15.2844 62.9818 H 0 0 0 0 0
|
| 29 |
+
24.1421 14.6069 62.4348 H 0 0 0 0 0
|
| 30 |
+
24.0329 15.1617 64.0023 H 0 0 0 0 0
|
| 31 |
+
26.0743 16.2868 63.6357 H 0 0 0 0 0
|
| 32 |
+
26.1721 16.2703 60.6146 H 0 0 0 0 0
|
| 33 |
+
28.5497 14.0029 60.5990 H 0 0 0 0 0
|
| 34 |
+
27.0278 13.0843 60.4939 H 0 0 0 0 0
|
| 35 |
+
27.1842 14.6473 59.6551 H 0 0 0 0 0
|
| 36 |
+
25.8863 18.5380 61.6098 H 0 0 0 0 0
|
| 37 |
+
28.2797 17.7821 61.9594 H 0 0 0 0 0
|
| 38 |
+
29.1121 18.0099 64.1406 H 0 0 0 0 0
|
| 39 |
+
27.5977 20.3953 63.3358 H 0 0 0 0 0
|
| 40 |
+
27.9534 21.2103 61.1842 H 0 0 0 0 0
|
| 41 |
+
29.9057 19.8191 63.7389 H 0 0 0 0 0
|
| 42 |
+
29.7906 21.1931 62.5552 H 0 0 0 0 0
|
| 43 |
+
31.3534 19.6265 61.9798 H 0 0 0 0 0
|
| 44 |
+
4 1 1 0 0 0
|
| 45 |
+
1 3 2 0 0 0
|
| 46 |
+
1 2 1 0 0 0
|
| 47 |
+
4 14 1 0 0 0
|
| 48 |
+
4 5 2 0 0 0
|
| 49 |
+
5 6 1 0 0 0
|
| 50 |
+
6 8 1 0 0 0
|
| 51 |
+
6 7 1 0 0 0
|
| 52 |
+
8 13 1 0 0 0
|
| 53 |
+
8 9 1 0 0 0
|
| 54 |
+
9 10 1 0 0 0
|
| 55 |
+
10 12 1 0 0 0
|
| 56 |
+
10 11 2 0 0 0
|
| 57 |
+
13 15 1 0 0 0
|
| 58 |
+
13 14 1 0 0 0
|
| 59 |
+
15 17 1 0 0 0
|
| 60 |
+
15 16 1 0 0 0
|
| 61 |
+
17 19 1 0 0 0
|
| 62 |
+
17 18 1 0 0 0
|
| 63 |
+
19 20 1 0 0 0
|
| 64 |
+
2 21 1 0 0 0
|
| 65 |
+
5 22 1 0 0 0
|
| 66 |
+
6 23 1 0 0 0
|
| 67 |
+
7 24 1 0 0 0
|
| 68 |
+
7 25 1 0 0 0
|
| 69 |
+
7 26 1 0 0 0
|
| 70 |
+
8 27 1 0 0 0
|
| 71 |
+
9 28 1 0 0 0
|
| 72 |
+
12 29 1 0 0 0
|
| 73 |
+
12 30 1 0 0 0
|
| 74 |
+
12 31 1 0 0 0
|
| 75 |
+
13 32 1 0 0 0
|
| 76 |
+
15 33 1 0 0 0
|
| 77 |
+
16 34 1 0 0 0
|
| 78 |
+
17 35 1 0 0 0
|
| 79 |
+
18 36 1 0 0 0
|
| 80 |
+
19 37 1 0 0 0
|
| 81 |
+
19 38 1 0 0 0
|
| 82 |
+
20 39 1 0 0 0
|
| 83 |
+
M END
|
| 84 |
+
$$$$
|
1f8c/1f8c_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1f8c/1f8c_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lvu/1lvu_ligand.mol2
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1lvu_ligand
|
| 7 |
+
33 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N9 41.9590 61.6290 169.8140 N.pl3 1 9PP -0.2248
|
| 14 |
+
2 C8 40.8240 61.2750 169.1000 C.2 1 9PP 0.1046
|
| 15 |
+
3 N7 40.6190 62.1460 168.1210 N.2 1 9PP -0.3043
|
| 16 |
+
4 C5 41.6380 63.0850 168.1910 C.ar 1 9PP 0.0915
|
| 17 |
+
5 C6 41.9380 64.2710 167.3770 C.ar 1 9PP 0.1178
|
| 18 |
+
6 N6 41.2860 64.6940 166.3950 N.pl3 1 9PP -0.3173
|
| 19 |
+
7 N1 43.1150 64.9640 167.8140 N.ar 1 9PP -0.2565
|
| 20 |
+
8 C2 43.9180 64.5650 168.9100 C.ar 1 9PP 0.1516
|
| 21 |
+
9 N2 45.0170 65.3060 169.2260 N.pl3 1 9PP -0.3115
|
| 22 |
+
10 N3 43.6340 63.4590 169.6650 N.ar 1 9PP -0.2647
|
| 23 |
+
11 C4 42.4900 62.7730 169.2530 C.ar 1 9PP 0.1422
|
| 24 |
+
12 C10 42.5020 60.9680 170.8980 C.3 1 9PP 0.0855
|
| 25 |
+
13 C11 41.5010 60.6560 172.0270 C.3 1 9PP 0.0849
|
| 26 |
+
14 C12 41.1270 61.9480 172.7460 C.3 1 9PP -0.0360
|
| 27 |
+
15 O13 42.1240 59.7420 172.9700 O.3 1 9PP -0.3569
|
| 28 |
+
16 P 42.7310 57.3840 173.3300 P.3 1 9PP 0.0846
|
| 29 |
+
17 C14 41.7990 58.3710 172.6320 C.3 1 9PP 0.1181
|
| 30 |
+
18 O2P 42.3210 55.9870 172.9760 O.co2 1 9PP -0.5607
|
| 31 |
+
19 O3P 44.1440 57.6140 172.8910 O.co2 1 9PP -0.5607
|
| 32 |
+
20 O1P 42.6390 57.5620 174.8100 O.co2 1 9PP -0.5607
|
| 33 |
+
21 H1 40.1953 60.4113 169.3115 H 1 9PP 0.1309
|
| 34 |
+
22 H2 41.5946 65.5421 165.8986 H 1 9PP 0.1820
|
| 35 |
+
23 H3 40.4411 64.1938 166.0837 H 1 9PP 0.1820
|
| 36 |
+
24 H4 45.2508 66.1424 168.6722 H 1 9PP 0.1808
|
| 37 |
+
25 H5 45.6139 65.0297 170.0186 H 1 9PP 0.1808
|
| 38 |
+
26 H6 43.3047 61.5942 171.3147 H 1 9PP 0.0638
|
| 39 |
+
27 H7 42.9257 60.0170 170.5428 H 1 9PP 0.0638
|
| 40 |
+
28 H8 40.5969 60.1937 171.6040 H 1 9PP 0.0621
|
| 41 |
+
29 H9 40.4124 61.7254 173.5520 H 1 9PP 0.0255
|
| 42 |
+
30 H10 40.6672 62.6458 172.0307 H 1 9PP 0.0255
|
| 43 |
+
31 H11 42.0316 62.4046 173.1739 H 1 9PP 0.0255
|
| 44 |
+
32 H12 41.8910 58.2402 171.5437 H 1 9PP 0.0753
|
| 45 |
+
33 H13 40.7637 58.1632 172.9401 H 1 9PP 0.0753
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 2 1
|
| 48 |
+
2 1 11 1
|
| 49 |
+
3 12 1 1
|
| 50 |
+
4 2 3 2
|
| 51 |
+
5 4 3 1
|
| 52 |
+
6 4 5 ar
|
| 53 |
+
7 11 4 ar
|
| 54 |
+
8 5 6 1
|
| 55 |
+
9 5 7 ar
|
| 56 |
+
10 8 7 ar
|
| 57 |
+
11 8 9 1
|
| 58 |
+
12 10 8 ar
|
| 59 |
+
13 11 10 ar
|
| 60 |
+
14 13 12 1
|
| 61 |
+
15 13 14 1
|
| 62 |
+
16 15 13 1
|
| 63 |
+
17 17 15 1
|
| 64 |
+
18 16 20 ar
|
| 65 |
+
19 16 19 ar
|
| 66 |
+
20 16 18 ar
|
| 67 |
+
21 17 16 1
|
| 68 |
+
22 2 21 1
|
| 69 |
+
23 6 22 1
|
| 70 |
+
24 6 23 1
|
| 71 |
+
25 9 24 1
|
| 72 |
+
26 9 25 1
|
| 73 |
+
27 12 26 1
|
| 74 |
+
28 12 27 1
|
| 75 |
+
29 13 28 1
|
| 76 |
+
30 14 29 1
|
| 77 |
+
31 14 30 1
|
| 78 |
+
32 14 31 1
|
| 79 |
+
33 17 32 1
|
| 80 |
+
34 17 33 1
|
| 81 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 82 |
+
1 9PP 1
|
| 83 |
+
|
1lvu/1lvu_ligand.sdf
ADDED
|
@@ -0,0 +1,77 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1lvu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
35 36 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
41.9590 61.6290 169.8140 N 0 0 0 0 0
|
| 6 |
+
40.8240 61.2750 169.1000 C 0 0 0 0 0
|
| 7 |
+
40.6190 62.1460 168.1210 N 0 0 0 0 0
|
| 8 |
+
41.6380 63.0850 168.1910 C 0 0 0 0 0
|
| 9 |
+
41.9380 64.2710 167.3770 C 0 0 0 0 0
|
| 10 |
+
41.2860 64.6940 166.3950 N 0 0 0 0 0
|
| 11 |
+
43.1150 64.9640 167.8140 N 0 0 0 0 0
|
| 12 |
+
43.9180 64.5650 168.9100 C 0 0 0 0 0
|
| 13 |
+
45.0170 65.3060 169.2260 N 0 0 0 0 0
|
| 14 |
+
43.6340 63.4590 169.6650 N 0 0 0 0 0
|
| 15 |
+
42.4900 62.7730 169.2530 C 0 0 0 0 0
|
| 16 |
+
42.5020 60.9680 170.8980 C 0 0 0 0 0
|
| 17 |
+
41.5010 60.6560 172.0270 C 0 0 0 0 0
|
| 18 |
+
41.1270 61.9480 172.7460 C 0 0 0 0 0
|
| 19 |
+
42.1240 59.7420 172.9700 O 0 0 0 0 0
|
| 20 |
+
42.7310 57.3840 173.3300 P 0 0 0 0 0
|
| 21 |
+
41.7990 58.3710 172.6320 C 0 0 0 0 0
|
| 22 |
+
42.3210 55.9870 172.9760 O 0 0 0 0 0
|
| 23 |
+
44.1440 57.6140 172.8910 O 0 0 0 0 0
|
| 24 |
+
42.6390 57.5620 174.8100 O 0 0 0 0 0
|
| 25 |
+
40.1947 60.4105 169.3117 H 0 0 0 0 0
|
| 26 |
+
40.4493 64.1986 166.0867 H 0 0 0 0 0
|
| 27 |
+
41.5916 65.5339 165.9035 H 0 0 0 0 0
|
| 28 |
+
45.2497 66.1331 168.6763 H 0 0 0 0 0
|
| 29 |
+
45.6070 65.0336 170.0122 H 0 0 0 0 0
|
| 30 |
+
43.2639 61.6229 171.3207 H 0 0 0 0 0
|
| 31 |
+
42.8768 60.0120 170.5323 H 0 0 0 0 0
|
| 32 |
+
40.6024 60.2021 171.6091 H 0 0 0 0 0
|
| 33 |
+
42.0242 62.3995 173.1694 H 0 0 0 0 0
|
| 34 |
+
40.6715 62.6386 172.0362 H 0 0 0 0 0
|
| 35 |
+
40.4189 61.7261 173.5444 H 0 0 0 0 0
|
| 36 |
+
41.9098 58.2464 171.5548 H 0 0 0 0 0
|
| 37 |
+
40.7782 58.1691 172.9565 H 0 0 0 0 0
|
| 38 |
+
42.3789 55.8690 172.0250 H 0 0 0 0 0
|
| 39 |
+
44.2049 57.5000 171.9397 H 0 0 0 0 0
|
| 40 |
+
1 2 4 0 0 0
|
| 41 |
+
1 11 4 0 0 0
|
| 42 |
+
12 1 1 0 0 0
|
| 43 |
+
2 3 4 0 0 0
|
| 44 |
+
4 3 4 0 0 0
|
| 45 |
+
4 5 4 0 0 0
|
| 46 |
+
11 4 4 0 0 0
|
| 47 |
+
5 6 1 0 0 0
|
| 48 |
+
5 7 4 0 0 0
|
| 49 |
+
8 7 4 0 0 0
|
| 50 |
+
8 9 1 0 0 0
|
| 51 |
+
10 8 4 0 0 0
|
| 52 |
+
11 10 4 0 0 0
|
| 53 |
+
13 12 1 0 0 0
|
| 54 |
+
13 14 1 0 0 0
|
| 55 |
+
15 13 1 0 0 0
|
| 56 |
+
17 15 1 0 0 0
|
| 57 |
+
16 20 2 0 0 0
|
| 58 |
+
16 19 1 0 0 0
|
| 59 |
+
16 18 1 0 0 0
|
| 60 |
+
17 16 1 0 0 0
|
| 61 |
+
2 21 1 0 0 0
|
| 62 |
+
6 22 1 0 0 0
|
| 63 |
+
6 23 1 0 0 0
|
| 64 |
+
9 24 1 0 0 0
|
| 65 |
+
9 25 1 0 0 0
|
| 66 |
+
12 26 1 0 0 0
|
| 67 |
+
12 27 1 0 0 0
|
| 68 |
+
13 28 1 0 0 0
|
| 69 |
+
14 29 1 0 0 0
|
| 70 |
+
14 30 1 0 0 0
|
| 71 |
+
14 31 1 0 0 0
|
| 72 |
+
17 32 1 0 0 0
|
| 73 |
+
17 33 1 0 0 0
|
| 74 |
+
18 34 1 0 0 0
|
| 75 |
+
19 35 1 0 0 0
|
| 76 |
+
M END
|
| 77 |
+
$$$$
|
1lvu/1lvu_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lvu/1lvu_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m2x/1m2x_ligand.mol2
ADDED
|
@@ -0,0 +1,72 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1m2x_ligand
|
| 7 |
+
28 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O2 -29.4130 35.1480 7.0740 O.co2 1 MCO -0.5666
|
| 14 |
+
2 C9 -28.2570 35.5820 7.2860 C.2 1 MCO 0.0603
|
| 15 |
+
3 O3 -27.2680 35.4070 6.5480 O.co2 1 MCO -0.5666
|
| 16 |
+
4 C8 -28.0410 36.4090 8.5740 C.3 1 MCO 0.0971
|
| 17 |
+
5 C7 -28.7630 35.7520 9.7520 C.3 1 MCO -0.0159
|
| 18 |
+
6 C6 -27.7810 34.6970 10.2750 C.3 1 MCO -0.0288
|
| 19 |
+
7 C5 -26.3940 35.3130 10.0650 C.3 1 MCO 0.0362
|
| 20 |
+
8 N -26.6250 36.3060 8.9900 N.am 1 MCO -0.2572
|
| 21 |
+
9 C4 -25.6540 37.1220 8.5260 C.2 1 MCO 0.1838
|
| 22 |
+
10 O1 -25.9280 37.9910 7.6970 O.2 1 MCO -0.3964
|
| 23 |
+
11 C2 -24.2130 36.9500 9.0220 C.3 1 MCO 0.0548
|
| 24 |
+
12 C3 -23.9890 37.8620 10.2340 C.3 1 MCO -0.0446
|
| 25 |
+
13 C1 -23.2280 37.2870 7.9000 C.3 1 MCO 0.0101
|
| 26 |
+
14 S -21.5140 36.8160 8.3230 S.3 1 MCO -0.1756
|
| 27 |
+
15 H1 -28.3575 37.4516 8.4232 H 1 MCO 0.0728
|
| 28 |
+
16 H2 -29.6982 35.2789 9.4181 H 1 MCO 0.0306
|
| 29 |
+
17 H3 -28.9859 36.4943 10.5325 H 1 MCO 0.0306
|
| 30 |
+
18 H4 -27.8791 33.7608 9.7059 H 1 MCO 0.0286
|
| 31 |
+
19 H5 -27.9587 34.4978 11.3421 H 1 MCO 0.0286
|
| 32 |
+
20 H6 -25.6673 34.5504 9.7482 H 1 MCO 0.0524
|
| 33 |
+
21 H7 -26.0360 35.8016 10.9832 H 1 MCO 0.0524
|
| 34 |
+
22 H8 -24.0587 35.9045 9.3270 H 1 MCO 0.0543
|
| 35 |
+
23 H9 -22.9569 37.7442 10.5957 H 1 MCO 0.0257
|
| 36 |
+
24 H10 -24.6917 37.5873 11.0345 H 1 MCO 0.0257
|
| 37 |
+
25 H11 -24.1576 38.9088 9.9413 H 1 MCO 0.0257
|
| 38 |
+
26 H12 -23.2617 38.3703 7.7123 H 1 MCO 0.0401
|
| 39 |
+
27 H13 -23.5294 36.7476 6.9899 H 1 MCO 0.0401
|
| 40 |
+
28 H14 -21.4713 35.8229 8.4905 H 1 MCO 0.1018
|
| 41 |
+
@<TRIPOS>BOND
|
| 42 |
+
1 1 2 ar
|
| 43 |
+
2 2 3 ar
|
| 44 |
+
3 2 4 1
|
| 45 |
+
4 4 5 1
|
| 46 |
+
5 4 8 1
|
| 47 |
+
6 5 6 1
|
| 48 |
+
7 6 7 1
|
| 49 |
+
8 7 8 1
|
| 50 |
+
9 8 9 am
|
| 51 |
+
10 9 10 2
|
| 52 |
+
11 9 11 1
|
| 53 |
+
12 11 12 1
|
| 54 |
+
13 11 13 1
|
| 55 |
+
14 13 14 1
|
| 56 |
+
15 4 15 1
|
| 57 |
+
16 5 16 1
|
| 58 |
+
17 5 17 1
|
| 59 |
+
18 6 18 1
|
| 60 |
+
19 6 19 1
|
| 61 |
+
20 7 20 1
|
| 62 |
+
21 7 21 1
|
| 63 |
+
22 11 22 1
|
| 64 |
+
23 12 23 1
|
| 65 |
+
24 12 24 1
|
| 66 |
+
25 12 25 1
|
| 67 |
+
26 13 26 1
|
| 68 |
+
27 13 27 1
|
| 69 |
+
28 14 28 1
|
| 70 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 71 |
+
1 MCO 1
|
| 72 |
+
|
1m2x/1m2x_ligand.sdf
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1m2x_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-29.4130 35.1480 7.0740 O 0 0 0 0 0
|
| 6 |
+
-28.2570 35.5820 7.2860 C 0 0 0 0 0
|
| 7 |
+
-27.2680 35.4070 6.5480 O 0 0 0 0 0
|
| 8 |
+
-28.0410 36.4090 8.5740 C 0 0 0 0 0
|
| 9 |
+
-28.7630 35.7520 9.7520 C 0 0 0 0 0
|
| 10 |
+
-27.7810 34.6970 10.2750 C 0 0 0 0 0
|
| 11 |
+
-26.3940 35.3130 10.0650 C 0 0 0 0 0
|
| 12 |
+
-26.6250 36.3060 8.9900 N 0 0 0 0 0
|
| 13 |
+
-25.6540 37.1220 8.5260 C 0 0 0 0 0
|
| 14 |
+
-25.9280 37.9910 7.6970 O 0 0 0 0 0
|
| 15 |
+
-24.2130 36.9500 9.0220 C 0 0 0 0 0
|
| 16 |
+
-23.9890 37.8620 10.2340 C 0 0 0 0 0
|
| 17 |
+
-23.2280 37.2870 7.9000 C 0 0 0 0 0
|
| 18 |
+
-21.5140 36.8160 8.3230 S 0 0 0 0 0
|
| 19 |
+
-29.9918 35.4193 7.7902 H 0 0 0 0 0
|
| 20 |
+
-28.3797 37.4228 8.3603 H 0 0 0 0 0
|
| 21 |
+
-29.7117 35.3085 9.4499 H 0 0 0 0 0
|
| 22 |
+
-29.0268 36.4774 10.5216 H 0 0 0 0 0
|
| 23 |
+
-27.8870 33.7484 9.7487 H 0 0 0 0 0
|
| 24 |
+
-27.9636 34.4573 11.3225 H 0 0 0 0 0
|
| 25 |
+
-25.6403 34.5720 9.7986 H 0 0 0 0 0
|
| 26 |
+
-25.9909 35.7617 10.9729 H 0 0 0 0 0
|
| 27 |
+
-24.0456 35.9147 9.3190 H 0 0 0 0 0
|
| 28 |
+
-24.1564 38.8989 9.9427 H 0 0 0 0 0
|
| 29 |
+
-24.6858 37.5888 11.0264 H 0 0 0 0 0
|
| 30 |
+
-22.9660 37.7443 10.5915 H 0 0 0 0 0
|
| 31 |
+
-23.2537 38.3646 7.7381 H 0 0 0 0 0
|
| 32 |
+
-23.5233 36.7304 7.0106 H 0 0 0 0 0
|
| 33 |
+
-20.7072 37.1321 7.3140 H 0 0 0 0 0
|
| 34 |
+
1 2 1 0 0 0
|
| 35 |
+
2 3 2 0 0 0
|
| 36 |
+
2 4 1 0 0 0
|
| 37 |
+
4 5 1 0 0 0
|
| 38 |
+
4 8 1 0 0 0
|
| 39 |
+
5 6 1 0 0 0
|
| 40 |
+
6 7 1 0 0 0
|
| 41 |
+
7 8 1 0 0 0
|
| 42 |
+
8 9 1 0 0 0
|
| 43 |
+
9 10 2 0 0 0
|
| 44 |
+
9 11 1 0 0 0
|
| 45 |
+
11 12 1 0 0 0
|
| 46 |
+
11 13 1 0 0 0
|
| 47 |
+
13 14 1 0 0 0
|
| 48 |
+
1 15 1 0 0 0
|
| 49 |
+
4 16 1 0 0 0
|
| 50 |
+
5 17 1 0 0 0
|
| 51 |
+
5 18 1 0 0 0
|
| 52 |
+
6 19 1 0 0 0
|
| 53 |
+
6 20 1 0 0 0
|
| 54 |
+
7 21 1 0 0 0
|
| 55 |
+
7 22 1 0 0 0
|
| 56 |
+
11 23 1 0 0 0
|
| 57 |
+
12 24 1 0 0 0
|
| 58 |
+
12 25 1 0 0 0
|
| 59 |
+
12 26 1 0 0 0
|
| 60 |
+
13 27 1 0 0 0
|
| 61 |
+
13 28 1 0 0 0
|
| 62 |
+
14 29 1 0 0 0
|
| 63 |
+
M END
|
| 64 |
+
$$$$
|
1m2x/1m2x_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m2x/1m2x_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nhv/1nhv_ligand.mol2
ADDED
|
@@ -0,0 +1,134 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1nhv_ligand
|
| 7 |
+
57 61 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 6.5680 34.6840 75.2740 N.am 1 154 -0.2401
|
| 14 |
+
2 C2 6.5680 34.1080 73.8690 C.3 1 154 0.1087
|
| 15 |
+
3 C3 5.1370 34.1580 73.3280 C.2 1 154 0.0625
|
| 16 |
+
4 O4 4.9100 33.7840 72.1540 O.co2 1 154 -0.5664
|
| 17 |
+
5 O5 4.2650 34.5920 74.1100 O.co2 1 154 -0.5664
|
| 18 |
+
6 C6 6.5730 36.0950 75.4920 C.2 1 154 0.2118
|
| 19 |
+
7 O7 6.1380 36.5960 76.5120 O.2 1 154 -0.3842
|
| 20 |
+
8 C8 7.1520 37.0740 74.4740 C.ar 1 154 0.0640
|
| 21 |
+
9 C9 6.2340 37.7810 73.6470 C.ar 1 154 -0.0412
|
| 22 |
+
10 C10 6.7020 38.7110 72.6900 C.ar 1 154 -0.0422
|
| 23 |
+
11 C11 8.1010 38.9410 72.5530 C.ar 1 154 0.0454
|
| 24 |
+
12 C12 9.0240 38.2410 73.3690 C.ar 1 154 -0.0283
|
| 25 |
+
13 C13 8.5540 37.3070 74.3280 C.ar 1 154 0.0609
|
| 26 |
+
14 CL14 8.6820 40.0780 71.3990 Cl 1 154 -0.0666
|
| 27 |
+
15 CL15 9.7000 36.4940 75.2910 Cl 1 154 -0.0648
|
| 28 |
+
16 C16 7.1980 32.6590 73.7530 C.3 1 154 0.0163
|
| 29 |
+
17 C17 8.7380 32.5110 73.7890 C.ar 1 154 -0.0392
|
| 30 |
+
18 C18 9.3270 31.2430 74.1180 C.ar 1 154 -0.0602
|
| 31 |
+
19 C19 10.7480 31.0690 74.1650 C.ar 1 154 -0.0686
|
| 32 |
+
20 C20 11.6160 32.1580 73.8760 C.ar 1 154 -0.0687
|
| 33 |
+
21 C21 11.0610 33.4230 73.5470 C.ar 1 154 -0.0686
|
| 34 |
+
22 C22 9.6380 33.5990 73.4990 C.ar 1 154 -0.0602
|
| 35 |
+
23 C23 6.4790 33.6730 76.4170 C.3 1 154 0.0844
|
| 36 |
+
24 C24 7.5400 33.7610 77.5460 C.2 1 154 0.0420
|
| 37 |
+
25 C25 8.1520 34.8940 78.0430 C.2 1 154 -0.0693
|
| 38 |
+
26 C26 9.0830 34.6550 79.0670 C.2 1 154 -0.0744
|
| 39 |
+
27 C27 9.1980 33.3380 79.3800 C.2 1 154 0.0599
|
| 40 |
+
28 S28 8.1450 32.3680 78.3950 S.3 1 154 -0.0279
|
| 41 |
+
29 C29 10.0820 32.8600 80.4440 C.2 1 154 0.1216
|
| 42 |
+
30 C30 9.8830 31.7740 81.2790 C.2 1 154 -0.0456
|
| 43 |
+
31 C31 11.0410 31.7380 82.1690 C.ar 1 154 -0.0146
|
| 44 |
+
32 C32 11.4480 30.8490 83.2330 C.ar 1 154 -0.0731
|
| 45 |
+
33 C33 12.6870 31.1150 83.8900 C.ar 1 154 -0.0786
|
| 46 |
+
34 C34 13.5260 32.2280 83.4820 C.ar 1 154 -0.0752
|
| 47 |
+
35 C35 13.1250 33.1090 82.4300 C.ar 1 154 -0.0331
|
| 48 |
+
36 C36 11.8750 32.8260 81.7620 C.ar 1 154 0.1200
|
| 49 |
+
37 O37 11.2780 33.5180 80.7310 O.3 1 154 -0.2569
|
| 50 |
+
38 H1 7.1863 34.7696 73.2446 H 1 154 0.0753
|
| 51 |
+
39 H2 5.1694 37.6054 73.7515 H 1 154 0.0669
|
| 52 |
+
40 H3 5.9986 39.2469 72.0630 H 1 154 0.0635
|
| 53 |
+
41 H4 10.0878 38.4189 73.2607 H 1 154 0.0640
|
| 54 |
+
42 H5 6.8544 32.2324 72.7991 H 1 154 0.0467
|
| 55 |
+
43 H6 6.7964 32.0641 74.5866 H 1 154 0.0467
|
| 56 |
+
44 H7 8.6821 30.3993 74.3355 H 1 154 0.0557
|
| 57 |
+
45 H8 11.1642 30.1017 74.4223 H 1 154 0.0599
|
| 58 |
+
46 H9 12.6912 32.0236 73.9066 H 1 154 0.0559
|
| 59 |
+
47 H10 11.7156 34.2596 73.3311 H 1 154 0.0599
|
| 60 |
+
48 H11 9.2314 34.5698 73.2394 H 1 154 0.0557
|
| 61 |
+
49 H12 6.5545 32.6692 75.9736 H 1 154 0.0733
|
| 62 |
+
50 H13 5.4910 33.7936 76.8854 H 1 154 0.0733
|
| 63 |
+
51 H14 7.9307 35.8932 77.6709 H 1 154 0.0322
|
| 64 |
+
52 H15 9.6527 35.4424 79.5583 H 1 154 0.0437
|
| 65 |
+
53 H16 9.0374 31.0878 81.2736 H 1 154 0.0310
|
| 66 |
+
54 H17 10.8314 30.0060 83.5233 H 1 154 0.0530
|
| 67 |
+
55 H18 13.0065 30.4766 84.7058 H 1 154 0.0523
|
| 68 |
+
56 H19 14.4725 32.3936 83.9838 H 1 154 0.0530
|
| 69 |
+
57 H20 13.7357 33.9577 82.1440 H 1 154 0.0552
|
| 70 |
+
@<TRIPOS>BOND
|
| 71 |
+
1 1 2 1
|
| 72 |
+
2 1 6 am
|
| 73 |
+
3 1 23 1
|
| 74 |
+
4 2 3 1
|
| 75 |
+
5 2 16 1
|
| 76 |
+
6 3 4 ar
|
| 77 |
+
7 3 5 ar
|
| 78 |
+
8 6 7 2
|
| 79 |
+
9 6 8 1
|
| 80 |
+
10 8 9 ar
|
| 81 |
+
11 8 13 ar
|
| 82 |
+
12 9 10 ar
|
| 83 |
+
13 10 11 ar
|
| 84 |
+
14 11 12 ar
|
| 85 |
+
15 11 14 1
|
| 86 |
+
16 12 13 ar
|
| 87 |
+
17 13 15 1
|
| 88 |
+
18 16 17 1
|
| 89 |
+
19 17 18 ar
|
| 90 |
+
20 17 22 ar
|
| 91 |
+
21 18 19 ar
|
| 92 |
+
22 19 20 ar
|
| 93 |
+
23 20 21 ar
|
| 94 |
+
24 21 22 ar
|
| 95 |
+
25 23 24 1
|
| 96 |
+
26 24 25 2
|
| 97 |
+
27 24 28 1
|
| 98 |
+
28 25 26 1
|
| 99 |
+
29 26 27 2
|
| 100 |
+
30 27 28 1
|
| 101 |
+
31 27 29 1
|
| 102 |
+
32 29 30 2
|
| 103 |
+
33 29 37 1
|
| 104 |
+
34 30 31 1
|
| 105 |
+
35 31 32 ar
|
| 106 |
+
36 31 36 ar
|
| 107 |
+
37 32 33 ar
|
| 108 |
+
38 33 34 ar
|
| 109 |
+
39 34 35 ar
|
| 110 |
+
40 35 36 ar
|
| 111 |
+
41 36 37 1
|
| 112 |
+
42 2 38 1
|
| 113 |
+
43 9 39 1
|
| 114 |
+
44 10 40 1
|
| 115 |
+
45 12 41 1
|
| 116 |
+
46 16 42 1
|
| 117 |
+
47 16 43 1
|
| 118 |
+
48 18 44 1
|
| 119 |
+
49 19 45 1
|
| 120 |
+
50 20 46 1
|
| 121 |
+
51 21 47 1
|
| 122 |
+
52 22 48 1
|
| 123 |
+
53 23 49 1
|
| 124 |
+
54 23 50 1
|
| 125 |
+
55 25 51 1
|
| 126 |
+
56 26 52 1
|
| 127 |
+
57 30 53 1
|
| 128 |
+
58 32 54 1
|
| 129 |
+
59 33 55 1
|
| 130 |
+
60 34 56 1
|
| 131 |
+
61 35 57 1
|
| 132 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 133 |
+
1 154 1
|
| 134 |
+
|
1nhv/1nhv_ligand.sdf
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1nhv_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
58 62 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.5680 34.6840 75.2740 N 0 0 0 0 0
|
| 6 |
+
6.5680 34.1080 73.8690 C 0 0 0 0 0
|
| 7 |
+
5.1370 34.1580 73.3280 C 0 0 0 0 0
|
| 8 |
+
4.9100 33.7840 72.1540 O 0 0 0 0 0
|
| 9 |
+
4.2650 34.5920 74.1100 O 0 0 0 0 0
|
| 10 |
+
6.5730 36.0950 75.4920 C 0 0 0 0 0
|
| 11 |
+
6.1380 36.5960 76.5120 O 0 0 0 0 0
|
| 12 |
+
7.1520 37.0740 74.4740 C 0 0 0 0 0
|
| 13 |
+
6.2340 37.7810 73.6470 C 0 0 0 0 0
|
| 14 |
+
6.7020 38.7110 72.6900 C 0 0 0 0 0
|
| 15 |
+
8.1010 38.9410 72.5530 C 0 0 0 0 0
|
| 16 |
+
9.0240 38.2410 73.3690 C 0 0 0 0 0
|
| 17 |
+
8.5540 37.3070 74.3280 C 0 0 0 0 0
|
| 18 |
+
8.6820 40.0780 71.3990 Cl 0 0 0 0 0
|
| 19 |
+
9.7000 36.4940 75.2910 Cl 0 0 0 0 0
|
| 20 |
+
7.1980 32.6590 73.7530 C 0 0 0 0 0
|
| 21 |
+
8.7380 32.5110 73.7890 C 0 0 0 0 0
|
| 22 |
+
9.3270 31.2430 74.1180 C 0 0 0 0 0
|
| 23 |
+
10.7480 31.0690 74.1650 C 0 0 0 0 0
|
| 24 |
+
11.6160 32.1580 73.8760 C 0 0 0 0 0
|
| 25 |
+
11.0610 33.4230 73.5470 C 0 0 0 0 0
|
| 26 |
+
9.6380 33.5990 73.4990 C 0 0 0 0 0
|
| 27 |
+
6.4790 33.6730 76.4170 C 0 0 0 0 0
|
| 28 |
+
7.5400 33.7610 77.5460 C 0 0 0 0 0
|
| 29 |
+
8.1520 34.8940 78.0430 C 0 0 0 0 0
|
| 30 |
+
9.0830 34.6550 79.0670 C 0 0 0 0 0
|
| 31 |
+
9.1980 33.3380 79.3800 C 0 0 0 0 0
|
| 32 |
+
8.1450 32.3680 78.3950 S 0 0 0 0 0
|
| 33 |
+
10.0820 32.8600 80.4440 C 0 0 0 0 0
|
| 34 |
+
9.8830 31.7740 81.2790 C 0 0 0 0 0
|
| 35 |
+
11.0410 31.7380 82.1690 C 0 0 0 0 0
|
| 36 |
+
11.4480 30.8490 83.2330 C 0 0 0 0 0
|
| 37 |
+
12.6870 31.1150 83.8900 C 0 0 0 0 0
|
| 38 |
+
13.5260 32.2280 83.4820 C 0 0 0 0 0
|
| 39 |
+
13.1250 33.1090 82.4300 C 0 0 0 0 0
|
| 40 |
+
11.8750 32.8260 81.7620 C 0 0 0 0 0
|
| 41 |
+
11.2780 33.5180 80.7310 O 0 0 0 0 0
|
| 42 |
+
7.2269 34.7244 73.2575 H 0 0 0 0 0
|
| 43 |
+
5.7297 33.4924 71.7481 H 0 0 0 0 0
|
| 44 |
+
5.1636 37.6044 73.7521 H 0 0 0 0 0
|
| 45 |
+
5.9947 39.2499 72.0595 H 0 0 0 0 0
|
| 46 |
+
10.0937 38.4198 73.2601 H 0 0 0 0 0
|
| 47 |
+
6.9026 32.3006 72.7669 H 0 0 0 0 0
|
| 48 |
+
6.8421 32.1248 74.6339 H 0 0 0 0 0
|
| 49 |
+
8.6785 30.3946 74.3367 H 0 0 0 0 0
|
| 50 |
+
11.1665 30.0964 74.4237 H 0 0 0 0 0
|
| 51 |
+
12.6972 32.0228 73.9068 H 0 0 0 0 0
|
| 52 |
+
11.7192 34.2642 73.3299 H 0 0 0 0 0
|
| 53 |
+
9.2292 34.5751 73.2380 H 0 0 0 0 0
|
| 54 |
+
6.6273 32.6973 75.9542 H 0 0 0 0 0
|
| 55 |
+
5.5220 33.8659 76.9018 H 0 0 0 0 0
|
| 56 |
+
7.9305 35.8941 77.6705 H 0 0 0 0 0
|
| 57 |
+
9.6532 35.4431 79.5588 H 0 0 0 0 0
|
| 58 |
+
9.0366 31.0872 81.2736 H 0 0 0 0 0
|
| 59 |
+
10.8280 30.0014 83.5249 H 0 0 0 0 0
|
| 60 |
+
13.0083 30.4731 84.7103 H 0 0 0 0 0
|
| 61 |
+
14.4778 32.3945 83.9865 H 0 0 0 0 0
|
| 62 |
+
13.7391 33.9624 82.1424 H 0 0 0 0 0
|
| 63 |
+
1 2 1 0 0 0
|
| 64 |
+
1 6 1 0 0 0
|
| 65 |
+
1 23 1 0 0 0
|
| 66 |
+
2 3 1 0 0 0
|
| 67 |
+
2 16 1 0 0 0
|
| 68 |
+
3 4 1 0 0 0
|
| 69 |
+
3 5 2 0 0 0
|
| 70 |
+
6 7 2 0 0 0
|
| 71 |
+
6 8 1 0 0 0
|
| 72 |
+
8 9 4 0 0 0
|
| 73 |
+
8 13 4 0 0 0
|
| 74 |
+
9 10 4 0 0 0
|
| 75 |
+
10 11 4 0 0 0
|
| 76 |
+
11 12 4 0 0 0
|
| 77 |
+
11 14 1 0 0 0
|
| 78 |
+
12 13 4 0 0 0
|
| 79 |
+
13 15 1 0 0 0
|
| 80 |
+
16 17 1 0 0 0
|
| 81 |
+
17 18 4 0 0 0
|
| 82 |
+
17 22 4 0 0 0
|
| 83 |
+
18 19 4 0 0 0
|
| 84 |
+
19 20 4 0 0 0
|
| 85 |
+
20 21 4 0 0 0
|
| 86 |
+
21 22 4 0 0 0
|
| 87 |
+
23 24 1 0 0 0
|
| 88 |
+
24 25 4 0 0 0
|
| 89 |
+
24 28 4 0 0 0
|
| 90 |
+
25 26 4 0 0 0
|
| 91 |
+
26 27 4 0 0 0
|
| 92 |
+
27 28 4 0 0 0
|
| 93 |
+
27 29 1 0 0 0
|
| 94 |
+
29 30 4 0 0 0
|
| 95 |
+
29 37 4 0 0 0
|
| 96 |
+
30 31 4 0 0 0
|
| 97 |
+
31 32 4 0 0 0
|
| 98 |
+
31 36 4 0 0 0
|
| 99 |
+
32 33 4 0 0 0
|
| 100 |
+
33 34 4 0 0 0
|
| 101 |
+
34 35 4 0 0 0
|
| 102 |
+
35 36 4 0 0 0
|
| 103 |
+
36 37 4 0 0 0
|
| 104 |
+
2 38 1 0 0 0
|
| 105 |
+
4 39 1 0 0 0
|
| 106 |
+
9 40 1 0 0 0
|
| 107 |
+
10 41 1 0 0 0
|
| 108 |
+
12 42 1 0 0 0
|
| 109 |
+
16 43 1 0 0 0
|
| 110 |
+
16 44 1 0 0 0
|
| 111 |
+
18 45 1 0 0 0
|
| 112 |
+
19 46 1 0 0 0
|
| 113 |
+
20 47 1 0 0 0
|
| 114 |
+
21 48 1 0 0 0
|
| 115 |
+
22 49 1 0 0 0
|
| 116 |
+
23 50 1 0 0 0
|
| 117 |
+
23 51 1 0 0 0
|
| 118 |
+
25 52 1 0 0 0
|
| 119 |
+
26 53 1 0 0 0
|
| 120 |
+
30 54 1 0 0 0
|
| 121 |
+
32 55 1 0 0 0
|
| 122 |
+
33 56 1 0 0 0
|
| 123 |
+
34 57 1 0 0 0
|
| 124 |
+
35 58 1 0 0 0
|
| 125 |
+
M END
|
| 126 |
+
$$$$
|
1nhv/1nhv_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nhv/1nhv_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2v/1o2v_ligand.mol2
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o2v_ligand
|
| 7 |
+
42 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 44.0890 -2.9160 26.5630 C.ar 1 847 0.0108
|
| 14 |
+
2 C2 44.4540 -1.5420 26.5400 C.ar 1 847 -0.0697
|
| 15 |
+
3 C3 44.4070 -0.7280 27.6810 C.ar 1 847 -0.0400
|
| 16 |
+
4 C4 43.9890 -1.3190 28.8370 C.ar 1 847 0.0805
|
| 17 |
+
5 C5 43.6290 -2.6030 28.9240 C.ar 1 847 0.0295
|
| 18 |
+
6 C6 43.6620 -3.4560 27.8120 C.ar 1 847 -0.0569
|
| 19 |
+
7 C7 44.1610 -3.6760 25.3890 C.cat 1 847 0.2290
|
| 20 |
+
8 N1 44.0410 -4.9790 25.4560 N.pl3 1 847 -0.2732
|
| 21 |
+
9 N2 44.3470 -3.0680 24.2280 N.pl3 1 847 -0.2732
|
| 22 |
+
10 N3 43.8540 -0.8140 30.0080 N.pl3 1 847 -0.2512
|
| 23 |
+
11 N4 43.2670 -2.9360 30.1540 N.2 1 847 -0.3105
|
| 24 |
+
12 C8 43.4290 -1.7700 30.7650 C.2 1 847 0.1355
|
| 25 |
+
13 C1' 43.1630 -1.5650 32.1360 C.ar 1 847 0.0617
|
| 26 |
+
14 C2' 42.7830 -2.6280 32.9540 C.ar 1 847 -0.0452
|
| 27 |
+
15 C3' 42.4920 -2.5030 34.3220 C.ar 1 847 -0.0280
|
| 28 |
+
16 C31' 42.0100 -3.8340 35.0120 C.3 1 847 0.0530
|
| 29 |
+
17 C32' 40.5720 -4.1410 34.4250 C.2 1 847 0.0494
|
| 30 |
+
18 O33' 40.4140 -5.1680 33.7870 O.co2 1 847 -0.5663
|
| 31 |
+
19 O34' 39.6640 -3.3510 34.6050 O.co2 1 847 -0.5663
|
| 32 |
+
20 C42' 42.0610 -3.8530 36.6210 C.3 1 847 0.0227
|
| 33 |
+
21 C43' 43.0160 -4.9420 37.2840 C.2 1 847 0.0384
|
| 34 |
+
22 O44' 43.3430 -5.9550 36.6890 O.co2 1 847 -0.5687
|
| 35 |
+
23 O45' 43.4300 -4.7540 38.4170 O.co2 1 847 -0.5687
|
| 36 |
+
24 C4' 42.5960 -1.2290 34.9070 C.ar 1 847 -0.0523
|
| 37 |
+
25 C5' 42.9770 -0.0830 34.1370 C.ar 1 847 0.0415
|
| 38 |
+
26 C6' 43.2520 -0.2960 32.7520 C.ar 1 847 0.1130
|
| 39 |
+
27 O6' 43.6030 0.8010 32.0050 O.3 1 847 -0.3283
|
| 40 |
+
28 BR5' 43.0840 1.7460 34.9270 Br 1 847 -0.0582
|
| 41 |
+
29 H1 44.7817 -1.1063 25.6031 H 1 847 0.0541
|
| 42 |
+
30 H2 44.6887 0.3182 27.6460 H 1 847 0.0544
|
| 43 |
+
31 H3 43.3712 -4.4966 27.8990 H 1 847 0.0548
|
| 44 |
+
32 H4 44.0927 -5.5458 24.5975 H 1 847 0.3180
|
| 45 |
+
33 H5 43.8950 -5.4366 26.3672 H 1 847 0.3180
|
| 46 |
+
34 H6 44.4394 -2.0428 24.1925 H 1 847 0.3180
|
| 47 |
+
35 H7 44.3993 -3.6201 23.3601 H 1 847 0.3180
|
| 48 |
+
36 H8 44.0459 0.1584 30.2883 H 1 847 0.2296
|
| 49 |
+
37 H9 42.7075 -3.6123 32.5061 H 1 847 0.0597
|
| 50 |
+
38 H10 42.6859 -4.6360 34.6805 H 1 847 0.0622
|
| 51 |
+
39 H11 41.0398 -4.0358 36.9866 H 1 847 0.0471
|
| 52 |
+
40 H12 42.3989 -2.8617 36.9574 H 1 847 0.0471
|
| 53 |
+
41 H13 42.3833 -1.1114 35.9634 H 1 847 0.0598
|
| 54 |
+
42 H14 43.7598 0.5341 31.1069 H 1 847 0.2512
|
| 55 |
+
@<TRIPOS>BOND
|
| 56 |
+
1 1 2 ar
|
| 57 |
+
2 1 6 ar
|
| 58 |
+
3 1 7 1
|
| 59 |
+
4 2 3 ar
|
| 60 |
+
5 3 4 ar
|
| 61 |
+
6 4 5 ar
|
| 62 |
+
7 4 10 1
|
| 63 |
+
8 5 6 ar
|
| 64 |
+
9 5 11 1
|
| 65 |
+
10 7 8 ar
|
| 66 |
+
11 7 9 ar
|
| 67 |
+
12 10 12 1
|
| 68 |
+
13 11 12 2
|
| 69 |
+
14 12 13 1
|
| 70 |
+
15 13 14 ar
|
| 71 |
+
16 13 26 ar
|
| 72 |
+
17 14 15 ar
|
| 73 |
+
18 15 16 1
|
| 74 |
+
19 15 24 ar
|
| 75 |
+
20 16 17 1
|
| 76 |
+
21 16 20 1
|
| 77 |
+
22 17 18 ar
|
| 78 |
+
23 17 19 ar
|
| 79 |
+
24 20 21 1
|
| 80 |
+
25 21 22 ar
|
| 81 |
+
26 21 23 ar
|
| 82 |
+
27 24 25 ar
|
| 83 |
+
28 25 26 ar
|
| 84 |
+
29 25 28 1
|
| 85 |
+
30 26 27 1
|
| 86 |
+
31 2 29 1
|
| 87 |
+
32 3 30 1
|
| 88 |
+
33 6 31 1
|
| 89 |
+
34 8 32 1
|
| 90 |
+
35 8 33 1
|
| 91 |
+
36 9 34 1
|
| 92 |
+
37 9 35 1
|
| 93 |
+
38 10 36 1
|
| 94 |
+
39 14 37 1
|
| 95 |
+
40 16 38 1
|
| 96 |
+
41 20 39 1
|
| 97 |
+
42 20 40 1
|
| 98 |
+
43 24 41 1
|
| 99 |
+
44 27 42 1
|
| 100 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 101 |
+
1 847 1
|
| 102 |
+
|
1o2v/1o2v_ligand.sdf
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o2v_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
44.0890 -2.9160 26.5630 C 0 0 0 0 0
|
| 6 |
+
44.4540 -1.5420 26.5400 C 0 0 0 0 0
|
| 7 |
+
44.4070 -0.7280 27.6810 C 0 0 0 0 0
|
| 8 |
+
43.9890 -1.3190 28.8370 C 0 0 0 0 0
|
| 9 |
+
43.6290 -2.6030 28.9240 C 0 0 0 0 0
|
| 10 |
+
43.6620 -3.4560 27.8120 C 0 0 0 0 0
|
| 11 |
+
44.1610 -3.6760 25.3890 C 0 0 0 0 0
|
| 12 |
+
44.0410 -4.9790 25.4560 N 0 0 0 0 0
|
| 13 |
+
44.3470 -3.0680 24.2280 N 0 0 0 0 0
|
| 14 |
+
43.8540 -0.8140 30.0080 N 0 0 0 0 0
|
| 15 |
+
43.2670 -2.9360 30.1540 N 0 0 0 0 0
|
| 16 |
+
43.4290 -1.7700 30.7650 C 0 0 0 0 0
|
| 17 |
+
43.1630 -1.5650 32.1360 C 0 0 0 0 0
|
| 18 |
+
42.7830 -2.6280 32.9540 C 0 0 0 0 0
|
| 19 |
+
42.4920 -2.5030 34.3220 C 0 0 0 0 0
|
| 20 |
+
42.0100 -3.8340 35.0120 C 0 0 0 0 0
|
| 21 |
+
40.5720 -4.1410 34.4250 C 0 0 0 0 0
|
| 22 |
+
40.4140 -5.1680 33.7870 O 0 0 0 0 0
|
| 23 |
+
39.6640 -3.3510 34.6050 O 0 0 0 0 0
|
| 24 |
+
42.0610 -3.8530 36.6210 C 0 0 0 0 0
|
| 25 |
+
43.0160 -4.9420 37.2840 C 0 0 0 0 0
|
| 26 |
+
43.3430 -5.9550 36.6890 O 0 0 0 0 0
|
| 27 |
+
43.4300 -4.7540 38.4170 O 0 0 0 0 0
|
| 28 |
+
42.5960 -1.2290 34.9070 C 0 0 0 0 0
|
| 29 |
+
42.9770 -0.0830 34.1370 C 0 0 0 0 0
|
| 30 |
+
43.2520 -0.2960 32.7520 C 0 0 0 0 0
|
| 31 |
+
43.6030 0.8010 32.0050 O 0 0 0 0 0
|
| 32 |
+
43.0840 1.7460 34.9270 Br 0 0 0 0 0
|
| 33 |
+
44.7835 -1.1039 25.5979 H 0 0 0 0 0
|
| 34 |
+
44.6902 0.3240 27.6458 H 0 0 0 0 0
|
| 35 |
+
43.3696 -4.5024 27.8995 H 0 0 0 0 0
|
| 36 |
+
44.0905 -5.5401 24.6056 H 0 0 0 0 0
|
| 37 |
+
44.3988 -3.6148 23.3685 H 0 0 0 0 0
|
| 38 |
+
44.4385 -2.0527 24.1929 H 0 0 0 0 0
|
| 39 |
+
42.7071 -3.6177 32.5037 H 0 0 0 0 0
|
| 40 |
+
42.7183 -4.6280 34.7755 H 0 0 0 0 0
|
| 41 |
+
41.2408 -5.6549 33.7567 H 0 0 0 0 0
|
| 42 |
+
41.0510 -4.0920 36.9539 H 0 0 0 0 0
|
| 43 |
+
42.4521 -2.8817 36.9238 H 0 0 0 0 0
|
| 44 |
+
43.0871 -3.9205 38.7476 H 0 0 0 0 0
|
| 45 |
+
42.3821 -1.1108 35.9693 H 0 0 0 0 0
|
| 46 |
+
43.6178 1.5786 32.5678 H 0 0 0 0 0
|
| 47 |
+
1 2 4 0 0 0
|
| 48 |
+
1 6 4 0 0 0
|
| 49 |
+
1 7 1 0 0 0
|
| 50 |
+
2 3 4 0 0 0
|
| 51 |
+
3 4 4 0 0 0
|
| 52 |
+
4 5 4 0 0 0
|
| 53 |
+
4 10 4 0 0 0
|
| 54 |
+
5 6 4 0 0 0
|
| 55 |
+
5 11 4 0 0 0
|
| 56 |
+
7 8 2 0 0 0
|
| 57 |
+
7 9 1 0 0 0
|
| 58 |
+
10 12 4 0 0 0
|
| 59 |
+
11 12 4 0 0 0
|
| 60 |
+
12 13 1 0 0 0
|
| 61 |
+
13 14 4 0 0 0
|
| 62 |
+
13 26 4 0 0 0
|
| 63 |
+
14 15 4 0 0 0
|
| 64 |
+
15 16 1 0 0 0
|
| 65 |
+
15 24 4 0 0 0
|
| 66 |
+
16 17 1 0 0 0
|
| 67 |
+
16 20 1 0 0 0
|
| 68 |
+
17 18 1 0 0 0
|
| 69 |
+
17 19 2 0 0 0
|
| 70 |
+
20 21 1 0 0 0
|
| 71 |
+
21 22 2 0 0 0
|
| 72 |
+
21 23 1 0 0 0
|
| 73 |
+
24 25 4 0 0 0
|
| 74 |
+
25 26 4 0 0 0
|
| 75 |
+
25 28 1 0 0 0
|
| 76 |
+
26 27 1 0 0 0
|
| 77 |
+
2 29 1 0 0 0
|
| 78 |
+
3 30 1 0 0 0
|
| 79 |
+
6 31 1 0 0 0
|
| 80 |
+
8 32 1 0 0 0
|
| 81 |
+
9 33 1 0 0 0
|
| 82 |
+
9 34 1 0 0 0
|
| 83 |
+
14 35 1 0 0 0
|
| 84 |
+
16 36 1 0 0 0
|
| 85 |
+
18 37 1 0 0 0
|
| 86 |
+
20 38 1 0 0 0
|
| 87 |
+
20 39 1 0 0 0
|
| 88 |
+
23 40 1 0 0 0
|
| 89 |
+
24 41 1 0 0 0
|
| 90 |
+
27 42 1 0 0 0
|
| 91 |
+
M END
|
| 92 |
+
$$$$
|
1o2v/1o2v_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2v/1o2v_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t7j/1t7j_ligand.mol2
ADDED
|
@@ -0,0 +1,158 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1t7j_ligand
|
| 7 |
+
70 72 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 2.0070 2.8160 10.6350 C.3 1 478 0.0782
|
| 14 |
+
2 C2 0.8200 1.0250 11.7420 C.3 1 478 0.0034
|
| 15 |
+
3 C3 3.8250 0.0930 12.5250 C.2 1 478 0.3203
|
| 16 |
+
4 C4 2.1690 1.3590 11.0980 C.3 1 478 0.1134
|
| 17 |
+
5 C5 5.6950 -0.3110 14.1440 C.3 1 478 0.0807
|
| 18 |
+
6 C6 5.1670 -0.6860 15.6050 C.3 1 478 0.0967
|
| 19 |
+
7 C7 7.0620 0.5200 13.9940 C.3 1 478 0.0064
|
| 20 |
+
8 C8 7.3880 0.7970 12.5500 C.ar 1 478 -0.0408
|
| 21 |
+
9 C9 6.9640 2.0730 11.9750 C.ar 1 478 -0.0603
|
| 22 |
+
10 C10 8.0970 -0.1760 11.7170 C.ar 1 478 -0.0603
|
| 23 |
+
11 C11 7.2260 2.4040 10.5840 C.ar 1 478 -0.0686
|
| 24 |
+
12 C12 8.3640 0.1660 10.3110 C.ar 1 478 -0.0686
|
| 25 |
+
13 C13 7.9270 1.4630 9.7350 C.ar 1 478 -0.0687
|
| 26 |
+
14 C14 5.7570 -1.8560 16.5500 C.3 1 478 0.0578
|
| 27 |
+
15 C15 4.5660 -4.2700 16.2250 C.3 1 478 0.0319
|
| 28 |
+
16 C16 3.1960 -3.7610 15.8200 C.3 1 478 -0.0296
|
| 29 |
+
17 C17 8.3160 -4.4280 15.8090 C.ar 1 478 0.0949
|
| 30 |
+
18 C18 9.5320 -3.6980 16.1420 C.ar 1 478 -0.0471
|
| 31 |
+
19 C19 10.5500 -4.3460 16.9460 C.ar 1 478 -0.0429
|
| 32 |
+
20 C20 10.3240 -5.7010 17.3960 C.ar 1 478 0.0353
|
| 33 |
+
21 C21 9.1400 -6.4040 17.0650 C.ar 1 478 -0.0429
|
| 34 |
+
22 C22 8.1380 -5.7630 16.2730 C.ar 1 478 -0.0471
|
| 35 |
+
23 C23 2.5440 -2.8560 16.8570 C.3 1 478 -0.0612
|
| 36 |
+
24 C24 3.1160 -3.1640 14.3910 C.3 1 478 -0.0612
|
| 37 |
+
25 C25 -0.0280 2.2940 11.6190 C.3 1 478 0.0505
|
| 38 |
+
26 N1 4.6550 0.4610 13.4810 N.am 1 478 -0.2550
|
| 39 |
+
27 N2 5.8650 -3.3370 16.2110 N.am 1 478 -0.2327
|
| 40 |
+
28 N3 11.2170 -6.3030 18.1240 N.pl3 1 478 -0.3369
|
| 41 |
+
29 O1 3.1840 1.2650 12.1090 O.3 1 478 -0.2582
|
| 42 |
+
30 O2 3.6390 -0.9900 12.1130 O.2 1 478 -0.3775
|
| 43 |
+
31 O3 5.2800 0.4390 16.4090 O.3 1 478 -0.3877
|
| 44 |
+
32 O4 7.6060 -2.5810 14.2350 O.2 1 478 -0.1518
|
| 45 |
+
33 O5 6.6400 -4.7840 14.0200 O.2 1 478 -0.1518
|
| 46 |
+
34 O6 0.8200 3.3650 11.2580 O.3 1 478 -0.3768
|
| 47 |
+
35 S1 7.0350 -3.7360 14.9110 S.o2 1 478 0.0648
|
| 48 |
+
36 H1 1.9008 2.8483 9.5406 H 1 478 0.0589
|
| 49 |
+
37 H2 2.8886 3.4014 10.9353 H 1 478 0.0589
|
| 50 |
+
38 H3 0.9567 0.7571 12.8001 H 1 478 0.0316
|
| 51 |
+
39 H4 0.3388 0.1901 11.2115 H 1 478 0.0316
|
| 52 |
+
40 H5 2.3987 0.6912 10.2546 H 1 478 0.0671
|
| 53 |
+
41 H6 5.8383 -1.2600 13.6067 H 1 478 0.0604
|
| 54 |
+
42 H7 4.1031 -0.9268 15.4634 H 1 478 0.0634
|
| 55 |
+
43 H8 7.8831 -0.0603 14.4401 H 1 478 0.0449
|
| 56 |
+
44 H9 6.9580 1.4771 14.5262 H 1 478 0.0449
|
| 57 |
+
45 H10 6.4424 2.7884 12.6004 H 1 478 0.0557
|
| 58 |
+
46 H11 8.4180 -1.1269 12.1267 H 1 478 0.0557
|
| 59 |
+
47 H12 6.8966 3.3553 10.1821 H 1 478 0.0599
|
| 60 |
+
48 H13 8.8905 -0.5434 9.6828 H 1 478 0.0599
|
| 61 |
+
49 H14 8.1291 1.7014 8.6970 H 1 478 0.0559
|
| 62 |
+
50 H15 5.1465 -1.8177 17.4642 H 1 478 0.0504
|
| 63 |
+
51 H16 6.7853 -1.5421 16.7823 H 1 478 0.0504
|
| 64 |
+
52 H17 4.7887 -5.1146 15.5564 H 1 478 0.0480
|
| 65 |
+
53 H18 4.4636 -4.6364 17.2571 H 1 478 0.0480
|
| 66 |
+
54 H19 2.5647 -4.6611 15.7866 H 1 478 0.0311
|
| 67 |
+
55 H20 9.6742 -2.6817 15.7926 H 1 478 0.0602
|
| 68 |
+
56 H21 11.4640 -3.8238 17.2049 H 1 478 0.0515
|
| 69 |
+
57 H22 8.9948 -7.4213 17.4100 H 1 478 0.0515
|
| 70 |
+
58 H23 7.2303 -6.2998 16.0220 H 1 478 0.0602
|
| 71 |
+
59 H24 1.5590 -2.5300 16.4916 H 1 478 0.0233
|
| 72 |
+
60 H25 3.1812 -1.9759 17.0281 H 1 478 0.0233
|
| 73 |
+
61 H26 2.4208 -3.4084 17.8002 H 1 478 0.0233
|
| 74 |
+
62 H27 3.5981 -3.8504 13.6794 H 1 478 0.0233
|
| 75 |
+
63 H28 3.6316 -2.1926 14.3700 H 1 478 0.0233
|
| 76 |
+
64 H29 2.0616 -3.0256 14.1099 H 1 478 0.0233
|
| 77 |
+
65 H30 -0.5119 2.5121 12.5825 H 1 478 0.0561
|
| 78 |
+
66 H31 -0.7975 2.1529 10.8458 H 1 478 0.0561
|
| 79 |
+
67 H32 4.5556 1.4051 13.7952 H 1 478 0.1873
|
| 80 |
+
68 H33 12.0874 -5.8150 18.3795 H 1 478 0.1719
|
| 81 |
+
69 H34 11.0542 -7.2680 18.4453 H 1 478 0.1719
|
| 82 |
+
70 H35 4.7706 0.3133 17.2009 H 1 478 0.2100
|
| 83 |
+
@<TRIPOS>BOND
|
| 84 |
+
1 4 1 1
|
| 85 |
+
2 1 34 1
|
| 86 |
+
3 4 2 1
|
| 87 |
+
4 2 25 1
|
| 88 |
+
5 26 3 am
|
| 89 |
+
6 3 29 1
|
| 90 |
+
7 3 30 2
|
| 91 |
+
8 29 4 1
|
| 92 |
+
9 6 5 1
|
| 93 |
+
10 5 7 1
|
| 94 |
+
11 5 26 1
|
| 95 |
+
12 14 6 1
|
| 96 |
+
13 6 31 1
|
| 97 |
+
14 7 8 1
|
| 98 |
+
15 8 9 ar
|
| 99 |
+
16 8 10 ar
|
| 100 |
+
17 9 11 ar
|
| 101 |
+
18 10 12 ar
|
| 102 |
+
19 11 13 ar
|
| 103 |
+
20 12 13 ar
|
| 104 |
+
21 27 14 1
|
| 105 |
+
22 15 16 1
|
| 106 |
+
23 27 15 1
|
| 107 |
+
24 16 23 1
|
| 108 |
+
25 16 24 1
|
| 109 |
+
26 17 18 ar
|
| 110 |
+
27 17 22 ar
|
| 111 |
+
28 35 17 1
|
| 112 |
+
29 18 19 ar
|
| 113 |
+
30 19 20 ar
|
| 114 |
+
31 21 20 ar
|
| 115 |
+
32 20 28 1
|
| 116 |
+
33 22 21 ar
|
| 117 |
+
34 25 34 1
|
| 118 |
+
35 27 35 am
|
| 119 |
+
36 35 32 2
|
| 120 |
+
37 35 33 2
|
| 121 |
+
38 1 36 1
|
| 122 |
+
39 1 37 1
|
| 123 |
+
40 2 38 1
|
| 124 |
+
41 2 39 1
|
| 125 |
+
42 4 40 1
|
| 126 |
+
43 5 41 1
|
| 127 |
+
44 6 42 1
|
| 128 |
+
45 7 43 1
|
| 129 |
+
46 7 44 1
|
| 130 |
+
47 9 45 1
|
| 131 |
+
48 10 46 1
|
| 132 |
+
49 11 47 1
|
| 133 |
+
50 12 48 1
|
| 134 |
+
51 13 49 1
|
| 135 |
+
52 14 50 1
|
| 136 |
+
53 14 51 1
|
| 137 |
+
54 15 52 1
|
| 138 |
+
55 15 53 1
|
| 139 |
+
56 16 54 1
|
| 140 |
+
57 18 55 1
|
| 141 |
+
58 19 56 1
|
| 142 |
+
59 21 57 1
|
| 143 |
+
60 22 58 1
|
| 144 |
+
61 23 59 1
|
| 145 |
+
62 23 60 1
|
| 146 |
+
63 23 61 1
|
| 147 |
+
64 24 62 1
|
| 148 |
+
65 24 63 1
|
| 149 |
+
66 24 64 1
|
| 150 |
+
67 25 65 1
|
| 151 |
+
68 25 66 1
|
| 152 |
+
69 26 67 1
|
| 153 |
+
70 28 68 1
|
| 154 |
+
71 28 69 1
|
| 155 |
+
72 31 70 1
|
| 156 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 157 |
+
1 478 1
|
| 158 |
+
|
1t7j/1t7j_ligand.sdf
ADDED
|
@@ -0,0 +1,148 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1t7j_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
70 72 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.0070 2.8160 10.6350 C 0 0 0 0 0
|
| 6 |
+
0.8200 1.0250 11.7420 C 0 0 0 0 0
|
| 7 |
+
3.8250 0.0930 12.5250 C 0 0 0 0 0
|
| 8 |
+
2.1690 1.3590 11.0980 C 0 0 0 0 0
|
| 9 |
+
5.6950 -0.3110 14.1440 C 0 0 0 0 0
|
| 10 |
+
5.1670 -0.6860 15.6050 C 0 0 0 0 0
|
| 11 |
+
7.0620 0.5200 13.9940 C 0 0 0 0 0
|
| 12 |
+
7.3880 0.7970 12.5500 C 0 0 0 0 0
|
| 13 |
+
6.9640 2.0730 11.9750 C 0 0 0 0 0
|
| 14 |
+
8.0970 -0.1760 11.7170 C 0 0 0 0 0
|
| 15 |
+
7.2260 2.4040 10.5840 C 0 0 0 0 0
|
| 16 |
+
8.3640 0.1660 10.3110 C 0 0 0 0 0
|
| 17 |
+
7.9270 1.4630 9.7350 C 0 0 0 0 0
|
| 18 |
+
5.7570 -1.8560 16.5500 C 0 0 0 0 0
|
| 19 |
+
4.5660 -4.2700 16.2250 C 0 0 0 0 0
|
| 20 |
+
3.1960 -3.7610 15.8200 C 0 0 0 0 0
|
| 21 |
+
8.3160 -4.4280 15.8090 C 0 0 0 0 0
|
| 22 |
+
9.5320 -3.6980 16.1420 C 0 0 0 0 0
|
| 23 |
+
10.5500 -4.3460 16.9460 C 0 0 0 0 0
|
| 24 |
+
10.3240 -5.7010 17.3960 C 0 0 0 0 0
|
| 25 |
+
9.1400 -6.4040 17.0650 C 0 0 0 0 0
|
| 26 |
+
8.1380 -5.7630 16.2730 C 0 0 0 0 0
|
| 27 |
+
2.5440 -2.8560 16.8570 C 0 0 0 0 0
|
| 28 |
+
3.1160 -3.1640 14.3910 C 0 0 0 0 0
|
| 29 |
+
-0.0280 2.2940 11.6190 C 0 0 0 0 0
|
| 30 |
+
4.6550 0.4610 13.4810 N 0 0 0 0 0
|
| 31 |
+
5.8650 -3.3370 16.2110 N 0 0 0 0 0
|
| 32 |
+
11.2170 -6.3030 18.1240 N 0 0 0 0 0
|
| 33 |
+
3.1840 1.2650 12.1090 O 0 0 0 0 0
|
| 34 |
+
3.6390 -0.9900 12.1130 O 0 0 0 0 0
|
| 35 |
+
5.2800 0.4390 16.4090 O 0 0 0 0 0
|
| 36 |
+
7.6060 -2.5810 14.2350 O 0 0 0 0 0
|
| 37 |
+
6.6400 -4.7840 14.0200 O 0 0 0 0 0
|
| 38 |
+
0.8200 3.3650 11.2580 O 0 0 0 0 0
|
| 39 |
+
7.0350 -3.7360 14.9110 S 0 0 0 0 0
|
| 40 |
+
1.9099 2.8538 9.5500 H 0 0 0 0 0
|
| 41 |
+
2.8824 3.3982 10.9230 H 0 0 0 0 0
|
| 42 |
+
0.9410 0.7290 12.7840 H 0 0 0 0 0
|
| 43 |
+
0.3426 0.1800 11.2458 H 0 0 0 0 0
|
| 44 |
+
2.4471 0.6973 10.2777 H 0 0 0 0 0
|
| 45 |
+
5.9272 -1.2825 13.7077 H 0 0 0 0 0
|
| 46 |
+
4.2016 -1.0852 15.2941 H 0 0 0 0 0
|
| 47 |
+
7.8721 -0.0701 14.4225 H 0 0 0 0 0
|
| 48 |
+
6.9433 1.4734 14.5089 H 0 0 0 0 0
|
| 49 |
+
6.4395 2.7924 12.6039 H 0 0 0 0 0
|
| 50 |
+
8.4198 -1.1321 12.1290 H 0 0 0 0 0
|
| 51 |
+
6.8948 3.3606 10.1798 H 0 0 0 0 0
|
| 52 |
+
8.8934 -0.5473 9.6793 H 0 0 0 0 0
|
| 53 |
+
8.1303 1.7027 8.6913 H 0 0 0 0 0
|
| 54 |
+
5.0280 -1.8703 17.3602 H 0 0 0 0 0
|
| 55 |
+
6.8068 -1.5712 16.6200 H 0 0 0 0 0
|
| 56 |
+
4.7885 -5.0251 15.4711 H 0 0 0 0 0
|
| 57 |
+
4.4428 -4.5166 17.2796 H 0 0 0 0 0
|
| 58 |
+
2.5970 -4.6709 15.7826 H 0 0 0 0 0
|
| 59 |
+
9.6750 -2.6761 15.7907 H 0 0 0 0 0
|
| 60 |
+
11.4690 -3.8209 17.2063 H 0 0 0 0 0
|
| 61 |
+
8.9940 -7.4269 17.4119 H 0 0 0 0 0
|
| 62 |
+
7.2253 -6.3028 16.0206 H 0 0 0 0 0
|
| 63 |
+
2.4225 -3.4045 17.7910 H 0 0 0 0 0
|
| 64 |
+
3.1764 -1.9844 17.0257 H 0 0 0 0 0
|
| 65 |
+
1.5681 -2.5337 16.4939 H 0 0 0 0 0
|
| 66 |
+
3.7999 -2.3189 14.3129 H 0 0 0 0 0
|
| 67 |
+
3.3944 -3.9268 13.6638 H 0 0 0 0 0
|
| 68 |
+
2.0976 -2.8282 14.1954 H 0 0 0 0 0
|
| 69 |
+
-0.5163 2.5094 12.5694 H 0 0 0 0 0
|
| 70 |
+
-0.7975 2.1557 10.8595 H 0 0 0 0 0
|
| 71 |
+
4.5536 1.4240 13.8015 H 0 0 0 0 0
|
| 72 |
+
12.0782 -5.8192 18.3783 H 0 0 0 0 0
|
| 73 |
+
11.0565 -7.2591 18.4410 H 0 0 0 0 0
|
| 74 |
+
4.9506 1.2052 15.9335 H 0 0 0 0 0
|
| 75 |
+
4 1 1 0 0 0
|
| 76 |
+
1 34 1 0 0 0
|
| 77 |
+
4 2 1 0 0 0
|
| 78 |
+
2 25 1 0 0 0
|
| 79 |
+
26 3 1 0 0 0
|
| 80 |
+
3 29 1 0 0 0
|
| 81 |
+
3 30 2 0 0 0
|
| 82 |
+
29 4 1 0 0 0
|
| 83 |
+
6 5 1 0 0 0
|
| 84 |
+
5 7 1 0 0 0
|
| 85 |
+
5 26 1 0 0 0
|
| 86 |
+
14 6 1 0 0 0
|
| 87 |
+
6 31 1 0 0 0
|
| 88 |
+
7 8 1 0 0 0
|
| 89 |
+
8 9 4 0 0 0
|
| 90 |
+
8 10 4 0 0 0
|
| 91 |
+
9 11 4 0 0 0
|
| 92 |
+
10 12 4 0 0 0
|
| 93 |
+
11 13 4 0 0 0
|
| 94 |
+
12 13 4 0 0 0
|
| 95 |
+
27 14 1 0 0 0
|
| 96 |
+
15 16 1 0 0 0
|
| 97 |
+
27 15 1 0 0 0
|
| 98 |
+
16 23 1 0 0 0
|
| 99 |
+
16 24 1 0 0 0
|
| 100 |
+
17 18 4 0 0 0
|
| 101 |
+
17 22 4 0 0 0
|
| 102 |
+
35 17 1 0 0 0
|
| 103 |
+
18 19 4 0 0 0
|
| 104 |
+
19 20 4 0 0 0
|
| 105 |
+
21 20 4 0 0 0
|
| 106 |
+
20 28 1 0 0 0
|
| 107 |
+
22 21 4 0 0 0
|
| 108 |
+
25 34 1 0 0 0
|
| 109 |
+
27 35 1 0 0 0
|
| 110 |
+
35 32 2 0 0 0
|
| 111 |
+
35 33 2 0 0 0
|
| 112 |
+
1 36 1 0 0 0
|
| 113 |
+
1 37 1 0 0 0
|
| 114 |
+
2 38 1 0 0 0
|
| 115 |
+
2 39 1 0 0 0
|
| 116 |
+
4 40 1 0 0 0
|
| 117 |
+
5 41 1 0 0 0
|
| 118 |
+
6 42 1 0 0 0
|
| 119 |
+
7 43 1 0 0 0
|
| 120 |
+
7 44 1 0 0 0
|
| 121 |
+
9 45 1 0 0 0
|
| 122 |
+
10 46 1 0 0 0
|
| 123 |
+
11 47 1 0 0 0
|
| 124 |
+
12 48 1 0 0 0
|
| 125 |
+
13 49 1 0 0 0
|
| 126 |
+
14 50 1 0 0 0
|
| 127 |
+
14 51 1 0 0 0
|
| 128 |
+
15 52 1 0 0 0
|
| 129 |
+
15 53 1 0 0 0
|
| 130 |
+
16 54 1 0 0 0
|
| 131 |
+
18 55 1 0 0 0
|
| 132 |
+
19 56 1 0 0 0
|
| 133 |
+
21 57 1 0 0 0
|
| 134 |
+
22 58 1 0 0 0
|
| 135 |
+
23 59 1 0 0 0
|
| 136 |
+
23 60 1 0 0 0
|
| 137 |
+
23 61 1 0 0 0
|
| 138 |
+
24 62 1 0 0 0
|
| 139 |
+
24 63 1 0 0 0
|
| 140 |
+
24 64 1 0 0 0
|
| 141 |
+
25 65 1 0 0 0
|
| 142 |
+
25 66 1 0 0 0
|
| 143 |
+
26 67 1 0 0 0
|
| 144 |
+
28 68 1 0 0 0
|
| 145 |
+
28 69 1 0 0 0
|
| 146 |
+
31 70 1 0 0 0
|
| 147 |
+
M END
|
| 148 |
+
$$$$
|
1t7j/1t7j_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t7j/1t7j_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tmb/1tmb_ligand.mol2
ADDED
|
@@ -0,0 +1,223 @@
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|
|
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|
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|
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|
|
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|
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|
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|
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|
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|
|
|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1tmb_ligand
|
| 7 |
+
102 105 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 17.6230 -16.8540 25.1640 C.3 1 0FL 0.0719
|
| 14 |
+
2 O 17.5130 -18.0820 24.8110 O.3 1 0FL -0.3557
|
| 15 |
+
3 N 16.8580 -16.0560 24.4180 N.4 1 0FL 0.2671
|
| 16 |
+
4 CA 16.8870 -16.1180 22.9800 C.3 1 0FL 0.0894
|
| 17 |
+
5 C 16.7710 -14.6650 22.4860 C.2 1 0FL 0.2313
|
| 18 |
+
6 O 15.7640 -14.0390 22.8570 O.2 1 0FL -0.3904
|
| 19 |
+
7 CB 15.6720 -16.8720 22.4210 C.3 1 0FL 0.0897
|
| 20 |
+
8 N 17.7080 -14.2500 21.6820 N.am 1 PRO -0.2471
|
| 21 |
+
9 CA 17.6460 -12.8650 21.1500 C.3 1 PRO 0.1339
|
| 22 |
+
10 C 16.3190 -12.7790 20.3840 C.2 1 PRO 0.2041
|
| 23 |
+
11 O 15.9310 -13.8210 19.8110 O.2 1 PRO -0.3944
|
| 24 |
+
12 CB 18.9400 -12.6760 20.4260 C.3 1 PRO -0.0104
|
| 25 |
+
13 CG 19.7290 -13.9540 20.5240 C.3 1 PRO -0.0281
|
| 26 |
+
14 CD 18.9090 -14.9860 21.2670 C.3 1 PRO 0.0371
|
| 27 |
+
15 N 15.5930 -11.6780 20.3850 N.am 1 0MG -0.2642
|
| 28 |
+
16 CA 14.2880 -11.5340 19.7130 C.3 1 0MG 0.1290
|
| 29 |
+
17 C 14.3240 -10.9680 18.2940 C.2 1 0MG 0.2369
|
| 30 |
+
18 O 13.3520 -10.3170 17.8800 O.2 1 0MG -0.3479
|
| 31 |
+
19 CB 13.1840 -10.8260 20.5510 C.3 1 0MG -0.0098
|
| 32 |
+
20 CG 12.6240 -11.8840 21.5190 C.3 1 0MG -0.0156
|
| 33 |
+
21 CD 11.9680 -11.2210 22.6650 C.3 1 0MG 0.0627
|
| 34 |
+
22 NE 11.3490 -12.1520 23.5870 N.pl3 1 0MG -0.2723
|
| 35 |
+
23 CZ 10.4560 -11.9510 24.5160 C.cat 1 0MG 0.2882
|
| 36 |
+
24 NH1 10.0910 -10.6940 24.8430 N.pl3 1 0MG -0.2849
|
| 37 |
+
25 NH2 9.8280 -12.9810 25.1760 N.pl3 1 0MG -0.2849
|
| 38 |
+
26 C 15.4760 -11.4280 17.4140 C.2 1 0MG 0.2717
|
| 39 |
+
27 O 16.6630 -11.0420 17.4140 O.2 1 0MG -0.3594
|
| 40 |
+
28 N 15.1630 -12.4930 16.6670 N.am 1 DPN -0.2532
|
| 41 |
+
29 CA 16.0170 -13.1780 15.6900 C.3 1 DPN 0.1414
|
| 42 |
+
30 C 15.3040 -14.5570 15.7350 C.2 1 DPN 0.2068
|
| 43 |
+
31 O 14.0800 -14.5730 15.5290 O.2 1 DPN -0.3941
|
| 44 |
+
32 CB 16.0760 -12.6180 14.3030 C.3 1 DPN 0.0216
|
| 45 |
+
33 CG 14.7570 -12.2270 13.6880 C.ar 1 DPN -0.0385
|
| 46 |
+
34 CD1 14.0050 -13.1350 12.9430 C.ar 1 DPN -0.0601
|
| 47 |
+
35 CD2 14.2960 -10.9030 13.8420 C.ar 1 DPN -0.0601
|
| 48 |
+
36 CE1 12.8150 -12.7210 12.3400 C.ar 1 DPN -0.0686
|
| 49 |
+
37 CE2 13.1340 -10.4660 13.2200 C.ar 1 DPN -0.0686
|
| 50 |
+
38 CZ 12.3830 -11.3990 12.4560 C.ar 1 DPN -0.0687
|
| 51 |
+
39 N 16.0980 -15.5220 16.1380 N.am 1 VLT -0.2649
|
| 52 |
+
40 CA 15.5030 -16.8440 16.3960 C.3 1 VLT 0.0881
|
| 53 |
+
41 C 15.5590 -16.7740 17.9190 C.2 1 VLT -0.0328
|
| 54 |
+
42 CB 16.3640 -17.9380 15.6910 C.3 1 VLT 0.0126
|
| 55 |
+
43 CG 16.3090 -17.5380 14.2020 C.ar 1 VLT -0.0488
|
| 56 |
+
44 CD1 15.0500 -17.6780 13.5790 C.ar 1 VLT -0.0685
|
| 57 |
+
45 CD2 17.3680 -17.0040 13.4760 C.ar 1 VLT -0.0685
|
| 58 |
+
46 CE1 14.8420 -17.3130 12.2530 C.ar 1 VLT -0.0398
|
| 59 |
+
47 CE2 17.1660 -16.6110 12.1510 C.ar 1 VLT -0.0398
|
| 60 |
+
48 CZ 15.9210 -16.7720 11.5540 C.ar 1 VLT 0.0805
|
| 61 |
+
49 OH 15.7160 -16.3950 10.2370 O.3 1 VLT -0.3376
|
| 62 |
+
50 C1 15.5590 -17.8290 18.6800 C.2 1 VLT -0.0006
|
| 63 |
+
51 C2 15.5810 -17.7340 20.1470 C.2 1 VLT 0.1763
|
| 64 |
+
52 O2 15.5520 -18.8550 20.6420 O.2 1 VLT -0.4012
|
| 65 |
+
53 N2 15.6090 -16.6800 20.9130 N.am 1 0FL -0.2839
|
| 66 |
+
54 H1 18.6730 -16.5445 25.0555 H 1 0FL 0.1146
|
| 67 |
+
55 H2 17.3190 -16.7570 26.2167 H 1 0FL 0.1146
|
| 68 |
+
56 H3 17.7790 -18.1746 23.9037 H 1 0FL 0.2151
|
| 69 |
+
57 H4 17.1045 -15.1109 24.6672 H 1 0FL 0.2061
|
| 70 |
+
58 H5 15.9051 -16.2380 24.6916 H 1 0FL 0.2061
|
| 71 |
+
59 H6 17.8200 -16.5871 22.6345 H 1 0FL 0.1120
|
| 72 |
+
60 H7 14.7529 -16.4787 22.8798 H 1 0FL 0.0601
|
| 73 |
+
61 H8 15.7672 -17.9435 22.6510 H 1 0FL 0.0601
|
| 74 |
+
62 H9 17.6078 -12.1321 21.9694 H 1 PRO 0.0802
|
| 75 |
+
63 H10 19.5067 -11.8532 20.8862 H 1 PRO 0.0313
|
| 76 |
+
64 H11 18.7439 -12.4404 19.3696 H 1 PRO 0.0313
|
| 77 |
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1tmb/1tmb_ligand.sdf
ADDED
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@@ -0,0 +1,211 @@
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|
| 96 |
+
15.6010 -15.7929 18.3921 H 0 0 0 0 0
|
| 97 |
+
15.9848 -18.9447 15.8668 H 0 0 0 0 0
|
| 98 |
+
17.3834 -17.9781 16.0748 H 0 0 0 0 0
|
| 99 |
+
14.2172 -18.0837 14.1534 H 0 0 0 0 0
|
| 100 |
+
18.3491 -16.8929 13.9378 H 0 0 0 0 0
|
| 101 |
+
13.8703 -17.4451 11.7771 H 0 0 0 0 0
|
| 102 |
+
17.9882 -16.1762 11.5826 H 0 0 0 0 0
|
| 103 |
+
16.5321 -16.0413 9.8759 H 0 0 0 0 0
|
| 104 |
+
15.5422 -18.8148 18.2153 H 0 0 0 0 0
|
| 105 |
+
15.5890 -15.7436 20.5090 H 0 0 0 0 0
|
| 106 |
+
1 2 1 0 0 0
|
| 107 |
+
1 3 1 0 0 0
|
| 108 |
+
3 4 1 0 0 0
|
| 109 |
+
4 5 1 0 0 0
|
| 110 |
+
4 7 1 0 0 0
|
| 111 |
+
5 6 2 0 0 0
|
| 112 |
+
5 8 1 0 0 0
|
| 113 |
+
7 53 1 0 0 0
|
| 114 |
+
8 9 1 0 0 0
|
| 115 |
+
8 14 1 0 0 0
|
| 116 |
+
9 10 1 0 0 0
|
| 117 |
+
9 12 1 0 0 0
|
| 118 |
+
10 11 2 0 0 0
|
| 119 |
+
10 15 1 0 0 0
|
| 120 |
+
12 13 1 0 0 0
|
| 121 |
+
13 14 1 0 0 0
|
| 122 |
+
15 16 1 0 0 0
|
| 123 |
+
16 17 1 0 0 0
|
| 124 |
+
16 19 1 0 0 0
|
| 125 |
+
17 18 2 0 0 0
|
| 126 |
+
17 26 1 0 0 0
|
| 127 |
+
19 20 1 0 0 0
|
| 128 |
+
20 21 1 0 0 0
|
| 129 |
+
21 22 1 0 0 0
|
| 130 |
+
22 23 1 0 0 0
|
| 131 |
+
23 24 2 0 0 0
|
| 132 |
+
23 25 1 0 0 0
|
| 133 |
+
26 27 2 0 0 0
|
| 134 |
+
26 28 1 0 0 0
|
| 135 |
+
28 29 1 0 0 0
|
| 136 |
+
29 30 1 0 0 0
|
| 137 |
+
29 32 1 0 0 0
|
| 138 |
+
30 31 2 0 0 0
|
| 139 |
+
30 39 1 0 0 0
|
| 140 |
+
32 33 1 0 0 0
|
| 141 |
+
33 34 4 0 0 0
|
| 142 |
+
33 35 4 0 0 0
|
| 143 |
+
34 36 4 0 0 0
|
| 144 |
+
35 37 4 0 0 0
|
| 145 |
+
36 38 4 0 0 0
|
| 146 |
+
37 38 4 0 0 0
|
| 147 |
+
39 40 1 0 0 0
|
| 148 |
+
40 41 1 0 0 0
|
| 149 |
+
40 42 1 0 0 0
|
| 150 |
+
41 50 2 0 0 0
|
| 151 |
+
42 43 1 0 0 0
|
| 152 |
+
43 44 4 0 0 0
|
| 153 |
+
43 45 4 0 0 0
|
| 154 |
+
44 46 4 0 0 0
|
| 155 |
+
45 47 4 0 0 0
|
| 156 |
+
46 48 4 0 0 0
|
| 157 |
+
47 48 4 0 0 0
|
| 158 |
+
48 49 1 0 0 0
|
| 159 |
+
50 51 1 0 0 0
|
| 160 |
+
51 52 2 0 0 0
|
| 161 |
+
51 53 1 0 0 0
|
| 162 |
+
1 54 1 0 0 0
|
| 163 |
+
1 55 1 0 0 0
|
| 164 |
+
2 56 1 0 0 0
|
| 165 |
+
3 57 1 0 0 0
|
| 166 |
+
3 58 1 0 0 0
|
| 167 |
+
4 59 1 0 0 0
|
| 168 |
+
7 60 1 0 0 0
|
| 169 |
+
7 61 1 0 0 0
|
| 170 |
+
9 62 1 0 0 0
|
| 171 |
+
12 63 1 0 0 0
|
| 172 |
+
12 64 1 0 0 0
|
| 173 |
+
13 65 1 0 0 0
|
| 174 |
+
13 66 1 0 0 0
|
| 175 |
+
14 67 1 0 0 0
|
| 176 |
+
14 68 1 0 0 0
|
| 177 |
+
15 69 1 0 0 0
|
| 178 |
+
16 70 1 0 0 0
|
| 179 |
+
19 71 1 0 0 0
|
| 180 |
+
19 72 1 0 0 0
|
| 181 |
+
20 73 1 0 0 0
|
| 182 |
+
20 74 1 0 0 0
|
| 183 |
+
21 75 1 0 0 0
|
| 184 |
+
21 76 1 0 0 0
|
| 185 |
+
22 77 1 0 0 0
|
| 186 |
+
24 78 1 0 0 0
|
| 187 |
+
25 79 1 0 0 0
|
| 188 |
+
25 80 1 0 0 0
|
| 189 |
+
28 81 1 0 0 0
|
| 190 |
+
29 82 1 0 0 0
|
| 191 |
+
32 83 1 0 0 0
|
| 192 |
+
32 84 1 0 0 0
|
| 193 |
+
34 85 1 0 0 0
|
| 194 |
+
35 86 1 0 0 0
|
| 195 |
+
36 87 1 0 0 0
|
| 196 |
+
37 88 1 0 0 0
|
| 197 |
+
38 89 1 0 0 0
|
| 198 |
+
39 90 1 0 0 0
|
| 199 |
+
40 91 1 0 0 0
|
| 200 |
+
41 92 1 0 0 0
|
| 201 |
+
42 93 1 0 0 0
|
| 202 |
+
42 94 1 0 0 0
|
| 203 |
+
44 95 1 0 0 0
|
| 204 |
+
45 96 1 0 0 0
|
| 205 |
+
46 97 1 0 0 0
|
| 206 |
+
47 98 1 0 0 0
|
| 207 |
+
49 99 1 0 0 0
|
| 208 |
+
50100 1 0 0 0
|
| 209 |
+
53101 1 0 0 0
|
| 210 |
+
M END
|
| 211 |
+
$$$$
|
1tmb/1tmb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tmb/1tmb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1y3y/1y3y_ligand.mol2
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1y3y_ligand
|
| 7 |
+
46 49 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 46.7820 18.5210 54.8030 N.pl3 1 UIR -0.2729
|
| 14 |
+
2 C3 45.9170 18.3890 53.8160 C.cat 1 UIR 0.2318
|
| 15 |
+
3 C4 45.4140 19.4450 53.0080 C.ar 1 UIR 0.0188
|
| 16 |
+
4 C9 45.8000 20.7750 53.1630 C.ar 1 UIR -0.0632
|
| 17 |
+
5 C8 45.2670 21.7530 52.3080 C.ar 1 UIR -0.0549
|
| 18 |
+
6 C7 44.3600 21.3990 51.3070 C.ar 1 UIR 0.0071
|
| 19 |
+
7 C10 43.7650 22.4440 50.3990 C.3 1 UIR 0.0334
|
| 20 |
+
8 N11 44.7350 23.5840 50.1970 N.4 1 UIR 0.2536
|
| 21 |
+
9 C12 45.8270 23.2350 49.2340 C.3 1 UIR -0.0296
|
| 22 |
+
10 C13 45.3040 23.6120 47.8340 C.3 1 UIR -0.0074
|
| 23 |
+
11 C14 43.9870 24.3060 48.0080 C.3 1 UIR -0.0043
|
| 24 |
+
12 C15 43.8670 24.6200 49.5100 C.3 1 UIR -0.0114
|
| 25 |
+
13 C16 42.3910 24.3430 49.9370 C.3 1 UIR 0.0491
|
| 26 |
+
14 C17 41.8250 25.4680 50.8640 C.3 1 UIR 0.0442
|
| 27 |
+
15 N19 42.3560 25.1290 52.1740 N.am 1 UIR -0.2751
|
| 28 |
+
16 C20 42.6810 23.7970 52.2790 C.2 1 UIR 0.1893
|
| 29 |
+
17 O21 43.1490 23.2690 53.3220 O.2 1 UIR -0.3962
|
| 30 |
+
18 C22 42.4790 23.1340 50.9000 C.3 1 UIR 0.1109
|
| 31 |
+
19 C23 41.8670 25.8700 53.3930 C.3 1 UIR 0.0226
|
| 32 |
+
20 C6 43.9760 20.0560 51.1520 C.ar 1 UIR -0.0549
|
| 33 |
+
21 C5 44.5070 19.0900 51.9830 C.ar 1 UIR -0.0632
|
| 34 |
+
22 N2 45.4850 17.1240 53.5910 N.pl3 1 UIR -0.2729
|
| 35 |
+
23 H1 47.0884 17.6930 55.3334 H 1 UIR 0.3180
|
| 36 |
+
24 H2 47.1510 19.4521 55.0433 H 1 UIR 0.3180
|
| 37 |
+
25 H3 46.5060 21.0523 53.9374 H 1 UIR 0.0599
|
| 38 |
+
26 H4 45.5615 22.7896 52.4258 H 1 UIR 0.0559
|
| 39 |
+
27 H5 43.5516 21.9594 49.4348 H 1 UIR 0.1046
|
| 40 |
+
28 H6 45.1173 23.9087 51.0713 H 1 UIR 0.2056
|
| 41 |
+
29 H7 46.0472 22.1583 49.2813 H 1 UIR 0.0815
|
| 42 |
+
30 H8 46.7377 23.8062 49.4671 H 1 UIR 0.0815
|
| 43 |
+
31 H9 45.1711 22.7042 47.2273 H 1 UIR 0.0319
|
| 44 |
+
32 H10 46.0183 24.2844 47.3363 H 1 UIR 0.0319
|
| 45 |
+
33 H11 43.1642 23.6499 47.6880 H 1 UIR 0.0322
|
| 46 |
+
34 H12 43.9644 25.2356 47.4204 H 1 UIR 0.0322
|
| 47 |
+
35 H13 44.1752 25.6489 49.7472 H 1 UIR 0.0856
|
| 48 |
+
36 H14 41.7452 24.1641 49.0647 H 1 UIR 0.0406
|
| 49 |
+
37 H15 40.7251 25.4555 50.8706 H 1 UIR 0.0528
|
| 50 |
+
38 H16 42.1785 26.4583 50.5410 H 1 UIR 0.0528
|
| 51 |
+
39 H17 41.6038 22.4680 50.8802 H 1 UIR 0.0623
|
| 52 |
+
40 H18 42.3761 25.4811 54.2872 H 1 UIR 0.0486
|
| 53 |
+
41 H19 40.7814 25.7272 53.4979 H 1 UIR 0.0486
|
| 54 |
+
42 H20 42.0869 26.9422 53.2831 H 1 UIR 0.0486
|
| 55 |
+
43 H21 43.2648 19.7794 50.3821 H 1 UIR 0.0559
|
| 56 |
+
44 H22 44.2265 18.0516 51.8487 H 1 UIR 0.0599
|
| 57 |
+
45 H23 44.8082 16.9373 52.8374 H 1 UIR 0.3180
|
| 58 |
+
46 H24 45.8336 16.3495 54.1737 H 1 UIR 0.3180
|
| 59 |
+
@<TRIPOS>BOND
|
| 60 |
+
1 1 2 ar
|
| 61 |
+
2 2 3 1
|
| 62 |
+
3 2 22 ar
|
| 63 |
+
4 3 4 ar
|
| 64 |
+
5 3 21 ar
|
| 65 |
+
6 4 5 ar
|
| 66 |
+
7 5 6 ar
|
| 67 |
+
8 6 7 1
|
| 68 |
+
9 6 20 ar
|
| 69 |
+
10 7 8 1
|
| 70 |
+
11 7 18 1
|
| 71 |
+
12 8 9 1
|
| 72 |
+
13 8 12 1
|
| 73 |
+
14 9 10 1
|
| 74 |
+
15 10 11 1
|
| 75 |
+
16 11 12 1
|
| 76 |
+
17 12 13 1
|
| 77 |
+
18 13 14 1
|
| 78 |
+
19 13 18 1
|
| 79 |
+
20 14 15 1
|
| 80 |
+
21 15 16 am
|
| 81 |
+
22 15 19 1
|
| 82 |
+
23 16 17 2
|
| 83 |
+
24 16 18 1
|
| 84 |
+
25 20 21 ar
|
| 85 |
+
26 1 23 1
|
| 86 |
+
27 1 24 1
|
| 87 |
+
28 4 25 1
|
| 88 |
+
29 5 26 1
|
| 89 |
+
30 7 27 1
|
| 90 |
+
31 8 28 1
|
| 91 |
+
32 9 29 1
|
| 92 |
+
33 9 30 1
|
| 93 |
+
34 10 31 1
|
| 94 |
+
35 10 32 1
|
| 95 |
+
36 11 33 1
|
| 96 |
+
37 11 34 1
|
| 97 |
+
38 12 35 1
|
| 98 |
+
39 13 36 1
|
| 99 |
+
40 14 37 1
|
| 100 |
+
41 14 38 1
|
| 101 |
+
42 18 39 1
|
| 102 |
+
43 19 40 1
|
| 103 |
+
44 19 41 1
|
| 104 |
+
45 19 42 1
|
| 105 |
+
46 20 43 1
|
| 106 |
+
47 21 44 1
|
| 107 |
+
48 22 45 1
|
| 108 |
+
49 22 46 1
|
| 109 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 110 |
+
1 UIR 1
|
| 111 |
+
|
1y3y/1y3y_ligand.sdf
ADDED
|
@@ -0,0 +1,99 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1y3y_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
45 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
46.7820 18.5210 54.8030 N 0 0 0 0 0
|
| 6 |
+
45.9170 18.3890 53.8160 C 0 0 0 0 0
|
| 7 |
+
45.4140 19.4450 53.0080 C 0 0 0 0 0
|
| 8 |
+
45.8000 20.7750 53.1630 C 0 0 0 0 0
|
| 9 |
+
45.2670 21.7530 52.3080 C 0 0 0 0 0
|
| 10 |
+
44.3600 21.3990 51.3070 C 0 0 0 0 0
|
| 11 |
+
43.7650 22.4440 50.3990 C 0 0 0 0 0
|
| 12 |
+
44.7350 23.5840 50.1970 N 0 3 0 0 0
|
| 13 |
+
45.8270 23.2350 49.2340 C 0 0 0 0 0
|
| 14 |
+
45.3040 23.6120 47.8340 C 0 0 0 0 0
|
| 15 |
+
43.9870 24.3060 48.0080 C 0 0 0 0 0
|
| 16 |
+
43.8670 24.6200 49.5100 C 0 0 0 0 0
|
| 17 |
+
42.3910 24.3430 49.9370 C 0 0 0 0 0
|
| 18 |
+
41.8250 25.4680 50.8640 C 0 0 0 0 0
|
| 19 |
+
42.3560 25.1290 52.1740 N 0 0 0 0 0
|
| 20 |
+
42.6810 23.7970 52.2790 C 0 0 0 0 0
|
| 21 |
+
43.1490 23.2690 53.3220 O 0 0 0 0 0
|
| 22 |
+
42.4790 23.1340 50.9000 C 0 0 0 0 0
|
| 23 |
+
41.8670 25.8700 53.3930 C 0 0 0 0 0
|
| 24 |
+
43.9760 20.0560 51.1520 C 0 0 0 0 0
|
| 25 |
+
44.5070 19.0900 51.9830 C 0 0 0 0 0
|
| 26 |
+
45.4850 17.1240 53.5910 N 0 0 0 0 0
|
| 27 |
+
47.0784 17.7023 55.3343 H 0 0 0 0 0
|
| 28 |
+
46.5099 21.0539 53.9417 H 0 0 0 0 0
|
| 29 |
+
45.5631 22.7953 52.4264 H 0 0 0 0 0
|
| 30 |
+
43.5348 21.8692 49.5019 H 0 0 0 0 0
|
| 31 |
+
45.1769 23.8613 51.0735 H 0 0 0 0 0
|
| 32 |
+
46.0743 22.1748 49.2883 H 0 0 0 0 0
|
| 33 |
+
46.7446 23.7745 49.4687 H 0 0 0 0 0
|
| 34 |
+
45.1826 22.7181 47.2222 H 0 0 0 0 0
|
| 35 |
+
46.0133 24.2678 47.3292 H 0 0 0 0 0
|
| 36 |
+
43.1627 23.6785 47.6691 H 0 0 0 0 0
|
| 37 |
+
43.9385 25.2158 47.4097 H 0 0 0 0 0
|
| 38 |
+
44.1508 25.6447 49.7499 H 0 0 0 0 0
|
| 39 |
+
41.7811 24.2326 49.0404 H 0 0 0 0 0
|
| 40 |
+
40.7358 25.5092 50.8530 H 0 0 0 0 0
|
| 41 |
+
42.1215 26.4652 50.5388 H 0 0 0 0 0
|
| 42 |
+
41.6457 22.4331 50.9489 H 0 0 0 0 0
|
| 43 |
+
42.0855 26.9322 53.2829 H 0 0 0 0 0
|
| 44 |
+
40.7912 25.7278 53.4958 H 0 0 0 0 0
|
| 45 |
+
42.3721 25.4837 54.2783 H 0 0 0 0 0
|
| 46 |
+
43.2609 19.7779 50.3778 H 0 0 0 0 0
|
| 47 |
+
44.2250 18.0458 51.8480 H 0 0 0 0 0
|
| 48 |
+
45.8302 16.3570 54.1680 H 0 0 0 0 0
|
| 49 |
+
44.8148 16.9391 52.8447 H 0 0 0 0 0
|
| 50 |
+
1 2 2 0 0 0
|
| 51 |
+
2 3 1 0 0 0
|
| 52 |
+
2 22 1 0 0 0
|
| 53 |
+
3 4 4 0 0 0
|
| 54 |
+
3 21 4 0 0 0
|
| 55 |
+
4 5 4 0 0 0
|
| 56 |
+
5 6 4 0 0 0
|
| 57 |
+
6 7 1 0 0 0
|
| 58 |
+
6 20 4 0 0 0
|
| 59 |
+
7 8 1 0 0 0
|
| 60 |
+
7 18 1 0 0 0
|
| 61 |
+
8 9 1 0 0 0
|
| 62 |
+
8 12 1 0 0 0
|
| 63 |
+
9 10 1 0 0 0
|
| 64 |
+
10 11 1 0 0 0
|
| 65 |
+
11 12 1 0 0 0
|
| 66 |
+
12 13 1 0 0 0
|
| 67 |
+
13 14 1 0 0 0
|
| 68 |
+
13 18 1 0 0 0
|
| 69 |
+
14 15 1 0 0 0
|
| 70 |
+
15 16 1 0 0 0
|
| 71 |
+
15 19 1 0 0 0
|
| 72 |
+
16 17 2 0 0 0
|
| 73 |
+
16 18 1 0 0 0
|
| 74 |
+
20 21 4 0 0 0
|
| 75 |
+
1 23 1 0 0 0
|
| 76 |
+
4 24 1 0 0 0
|
| 77 |
+
5 25 1 0 0 0
|
| 78 |
+
7 26 1 0 0 0
|
| 79 |
+
8 27 1 0 0 0
|
| 80 |
+
9 28 1 0 0 0
|
| 81 |
+
9 29 1 0 0 0
|
| 82 |
+
10 30 1 0 0 0
|
| 83 |
+
10 31 1 0 0 0
|
| 84 |
+
11 32 1 0 0 0
|
| 85 |
+
11 33 1 0 0 0
|
| 86 |
+
12 34 1 0 0 0
|
| 87 |
+
13 35 1 0 0 0
|
| 88 |
+
14 36 1 0 0 0
|
| 89 |
+
14 37 1 0 0 0
|
| 90 |
+
18 38 1 0 0 0
|
| 91 |
+
19 39 1 0 0 0
|
| 92 |
+
19 40 1 0 0 0
|
| 93 |
+
19 41 1 0 0 0
|
| 94 |
+
20 42 1 0 0 0
|
| 95 |
+
21 43 1 0 0 0
|
| 96 |
+
22 44 1 0 0 0
|
| 97 |
+
22 45 1 0 0 0
|
| 98 |
+
M END
|
| 99 |
+
$$$$
|
1y3y/1y3y_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1y3y/1y3y_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2evo/2evo_ligand.mol2
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:28 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2evo_ligand
|
| 7 |
+
29 30 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O 8.1480 -0.2440 73.8210 O.2 1 NON -0.3410
|
| 14 |
+
2 C1 8.3050 -0.4570 72.5990 C.2 1 NON 0.3233
|
| 15 |
+
3 N2 9.2150 0.2700 71.8470 N.am 1 NON -0.1825
|
| 16 |
+
4 C3 9.9890 1.2540 72.3700 C.2 1 NON 0.2068
|
| 17 |
+
5 N 10.8820 1.9860 71.6980 N.2 1 NON -0.3229
|
| 18 |
+
6 S 10.0100 1.7810 73.9600 S.3 1 NON 0.0113
|
| 19 |
+
7 C5 11.1680 2.9650 73.8200 C.2 1 NON -0.0077
|
| 20 |
+
8 C4 11.5570 2.9520 72.4880 C.2 1 NON -0.0464
|
| 21 |
+
9 O2 7.6440 -1.7260 70.7170 O.2 1 NON -0.3578
|
| 22 |
+
10 C6 7.4940 -1.5100 71.9340 C.2 1 NON 0.2932
|
| 23 |
+
11 N7 6.5890 -2.2280 72.6770 N.am 1 NON -0.2716
|
| 24 |
+
12 C8 5.7520 -3.2800 72.0740 C.3 1 NON 0.0429
|
| 25 |
+
13 C9 6.0670 -4.7380 72.4580 C.3 1 NON -0.0297
|
| 26 |
+
14 C10 4.2490 -3.2100 72.3850 C.3 1 NON -0.0297
|
| 27 |
+
15 C11 4.0900 -3.9810 73.7040 C.3 1 NON -0.0509
|
| 28 |
+
16 C12 5.2700 -4.9710 73.7570 C.3 1 NON -0.0509
|
| 29 |
+
17 H1 9.3051 0.0593 70.8736 H 1 NON 0.2424
|
| 30 |
+
18 H2 11.5432 3.6153 74.6089 H 1 NON 0.0574
|
| 31 |
+
19 H3 12.3134 3.6238 72.0848 H 1 NON 0.0498
|
| 32 |
+
20 H4 6.4957 -2.0315 73.6531 H 1 NON 0.1868
|
| 33 |
+
21 H5 5.8878 -3.1736 70.9876 H 1 NON 0.0558
|
| 34 |
+
22 H6 7.1448 -4.8706 72.6332 H 1 NON 0.0288
|
| 35 |
+
23 H7 5.7361 -5.4290 71.6687 H 1 NON 0.0288
|
| 36 |
+
24 H8 3.6641 -3.6859 71.5841 H 1 NON 0.0288
|
| 37 |
+
25 H9 3.9253 -2.1655 72.5043 H 1 NON 0.0288
|
| 38 |
+
26 H10 3.1336 -4.5242 73.7172 H 1 NON 0.0266
|
| 39 |
+
27 H11 4.1312 -3.2900 74.5589 H 1 NON 0.0266
|
| 40 |
+
28 H12 5.9006 -4.7697 74.6355 H 1 NON 0.0266
|
| 41 |
+
29 H13 4.9007 -6.0062 73.8002 H 1 NON 0.0266
|
| 42 |
+
@<TRIPOS>BOND
|
| 43 |
+
1 1 2 2
|
| 44 |
+
2 2 3 am
|
| 45 |
+
3 2 10 1
|
| 46 |
+
4 3 4 1
|
| 47 |
+
5 4 5 2
|
| 48 |
+
6 4 6 1
|
| 49 |
+
7 5 8 1
|
| 50 |
+
8 6 7 1
|
| 51 |
+
9 7 8 2
|
| 52 |
+
10 10 9 2
|
| 53 |
+
11 10 11 am
|
| 54 |
+
12 11 12 1
|
| 55 |
+
13 12 13 1
|
| 56 |
+
14 12 14 1
|
| 57 |
+
15 13 16 1
|
| 58 |
+
16 14 15 1
|
| 59 |
+
17 15 16 1
|
| 60 |
+
18 3 17 1
|
| 61 |
+
19 7 18 1
|
| 62 |
+
20 8 19 1
|
| 63 |
+
21 11 20 1
|
| 64 |
+
22 12 21 1
|
| 65 |
+
23 13 22 1
|
| 66 |
+
24 13 23 1
|
| 67 |
+
25 14 24 1
|
| 68 |
+
26 14 25 1
|
| 69 |
+
27 15 26 1
|
| 70 |
+
28 15 27 1
|
| 71 |
+
29 16 28 1
|
| 72 |
+
30 16 29 1
|
| 73 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 74 |
+
1 NON 1
|
| 75 |
+
|
2evo/2evo_ligand.sdf
ADDED
|
@@ -0,0 +1,65 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2evo_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 30 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.1480 -0.2440 73.8210 O 0 0 0 0 0
|
| 6 |
+
8.3050 -0.4570 72.5990 C 0 0 0 0 0
|
| 7 |
+
9.2150 0.2700 71.8470 N 0 0 0 0 0
|
| 8 |
+
9.9890 1.2540 72.3700 C 0 0 0 0 0
|
| 9 |
+
10.8820 1.9860 71.6980 N 0 0 0 0 0
|
| 10 |
+
10.0100 1.7810 73.9600 S 0 0 0 0 0
|
| 11 |
+
11.1680 2.9650 73.8200 C 0 0 0 0 0
|
| 12 |
+
11.5570 2.9520 72.4880 C 0 0 0 0 0
|
| 13 |
+
7.6440 -1.7260 70.7170 O 0 0 0 0 0
|
| 14 |
+
7.4940 -1.5100 71.9340 C 0 0 0 0 0
|
| 15 |
+
6.5890 -2.2280 72.6770 N 0 0 0 0 0
|
| 16 |
+
5.7520 -3.2800 72.0740 C 0 0 0 0 0
|
| 17 |
+
6.0670 -4.7380 72.4580 C 0 0 0 0 0
|
| 18 |
+
4.2490 -3.2100 72.3850 C 0 0 0 0 0
|
| 19 |
+
4.0900 -3.9810 73.7040 C 0 0 0 0 0
|
| 20 |
+
5.2700 -4.9710 73.7570 C 0 0 0 0 0
|
| 21 |
+
9.3069 0.0551 70.8541 H 0 0 0 0 0
|
| 22 |
+
11.5435 3.6158 74.6096 H 0 0 0 0 0
|
| 23 |
+
12.3141 3.6244 72.0844 H 0 0 0 0 0
|
| 24 |
+
6.4939 -2.0276 73.6726 H 0 0 0 0 0
|
| 25 |
+
5.9998 -3.0547 71.0367 H 0 0 0 0 0
|
| 26 |
+
7.1353 -4.9039 72.5969 H 0 0 0 0 0
|
| 27 |
+
5.7851 -5.4391 71.6725 H 0 0 0 0 0
|
| 28 |
+
3.6468 -3.6416 71.5855 H 0 0 0 0 0
|
| 29 |
+
3.8977 -2.1816 72.4692 H 0 0 0 0 0
|
| 30 |
+
3.1334 -4.5019 73.7458 H 0 0 0 0 0
|
| 31 |
+
4.0992 -3.3071 74.5606 H 0 0 0 0 0
|
| 32 |
+
5.8890 -4.8056 74.6388 H 0 0 0 0 0
|
| 33 |
+
4.9221 -6.0013 73.8311 H 0 0 0 0 0
|
| 34 |
+
1 2 2 0 0 0
|
| 35 |
+
2 3 1 0 0 0
|
| 36 |
+
2 10 1 0 0 0
|
| 37 |
+
3 4 1 0 0 0
|
| 38 |
+
4 5 4 0 0 0
|
| 39 |
+
4 6 4 0 0 0
|
| 40 |
+
5 8 4 0 0 0
|
| 41 |
+
6 7 4 0 0 0
|
| 42 |
+
7 8 4 0 0 0
|
| 43 |
+
10 9 2 0 0 0
|
| 44 |
+
10 11 1 0 0 0
|
| 45 |
+
11 12 1 0 0 0
|
| 46 |
+
12 13 1 0 0 0
|
| 47 |
+
12 14 1 0 0 0
|
| 48 |
+
13 16 1 0 0 0
|
| 49 |
+
14 15 1 0 0 0
|
| 50 |
+
15 16 1 0 0 0
|
| 51 |
+
3 17 1 0 0 0
|
| 52 |
+
7 18 1 0 0 0
|
| 53 |
+
8 19 1 0 0 0
|
| 54 |
+
11 20 1 0 0 0
|
| 55 |
+
12 21 1 0 0 0
|
| 56 |
+
13 22 1 0 0 0
|
| 57 |
+
13 23 1 0 0 0
|
| 58 |
+
14 24 1 0 0 0
|
| 59 |
+
14 25 1 0 0 0
|
| 60 |
+
15 26 1 0 0 0
|
| 61 |
+
15 27 1 0 0 0
|
| 62 |
+
16 28 1 0 0 0
|
| 63 |
+
16 29 1 0 0 0
|
| 64 |
+
M END
|
| 65 |
+
$$$$
|
2evo/2evo_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2evo/2evo_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2foy/2foy_ligand.mol2
ADDED
|
@@ -0,0 +1,99 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2foy_ligand
|
| 7 |
+
41 42 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 S -16.5550 -1.0480 -20.3290 S.o2 1 B30 0.0677
|
| 14 |
+
2 O1 -17.3230 -2.0080 -21.0810 O.2 1 B30 -0.1499
|
| 15 |
+
3 O2 -16.3250 0.2510 -20.9150 O.2 1 B30 -0.1499
|
| 16 |
+
4 N1 -15.1600 -1.7030 -19.8890 N.am 1 B30 -0.2605
|
| 17 |
+
5 C1 -19.0180 -0.3910 -16.4290 C.ar 1 B30 0.0499
|
| 18 |
+
6 C2 -18.3790 -1.6310 -16.7190 C.ar 1 B30 -0.0401
|
| 19 |
+
7 C3 -17.6310 -1.8080 -17.9040 C.ar 1 B30 -0.0295
|
| 20 |
+
8 C4 -17.4960 -0.7670 -18.8320 C.ar 1 B30 0.1122
|
| 21 |
+
9 C5 -18.1280 0.4660 -18.5390 C.ar 1 B30 -0.0295
|
| 22 |
+
10 C6 -18.8790 0.6570 -17.3570 C.ar 1 B30 -0.0401
|
| 23 |
+
11 C7 -19.8390 -0.2230 -15.1610 C.2 1 B30 0.2051
|
| 24 |
+
12 O7 -20.7770 0.6140 -15.2110 O.2 1 B30 -0.3847
|
| 25 |
+
13 N8 -19.5370 -0.9790 -14.1000 N.am 1 B30 -0.2810
|
| 26 |
+
14 C9 -20.2760 -0.9660 -12.7750 C.3 1 B30 0.0704
|
| 27 |
+
15 C10 -19.9160 0.2470 -11.8240 C.3 1 B30 -0.0086
|
| 28 |
+
16 N11 -18.5810 0.4710 -11.2790 N.4 1 B30 0.2598
|
| 29 |
+
17 C12 -17.7600 1.5830 -11.6930 C.3 1 B30 0.0226
|
| 30 |
+
18 C13 -17.2960 1.5220 -13.1150 C.2 1 B30 0.0813
|
| 31 |
+
19 OXA -17.2780 2.5660 -13.7590 O.co2 1 B30 -0.5645
|
| 32 |
+
20 OXB -16.9540 0.4080 -13.5460 O.co2 1 B30 -0.5645
|
| 33 |
+
21 C14 -17.9850 -0.2620 -10.1470 C.3 1 B30 0.0226
|
| 34 |
+
22 C15 -18.3790 -1.7140 -10.1300 C.2 1 B30 0.0813
|
| 35 |
+
23 OXC -18.0640 -2.4040 -11.1050 O.co2 1 B30 -0.5645
|
| 36 |
+
24 OXD -19.0010 -2.1630 -9.1580 O.co2 1 B30 -0.5645
|
| 37 |
+
25 CU -17.1040 -1.0600 -12.2630 Cu 1 B30 0.0000
|
| 38 |
+
26 H1 -15.1446 -2.6080 -19.4639 H 1 B30 0.1635
|
| 39 |
+
27 H2 -14.3050 -1.2067 -20.0395 H 1 B30 0.1635
|
| 40 |
+
28 H3 -18.4685 -2.4529 -16.0179 H 1 B30 0.0670
|
| 41 |
+
29 H4 -17.1549 -2.7623 -18.0981 H 1 B30 0.0649
|
| 42 |
+
30 H5 -18.0331 1.2864 -19.2411 H 1 B30 0.0649
|
| 43 |
+
31 H6 -19.3495 1.6145 -17.1649 H 1 B30 0.0670
|
| 44 |
+
32 H7 -18.7610 -1.6037 -14.1870 H 1 B30 0.1847
|
| 45 |
+
33 H8 -20.0401 -1.8993 -12.2428 H 1 B30 0.0572
|
| 46 |
+
34 H9 -21.3549 -0.9267 -12.9857 H 1 B30 0.0572
|
| 47 |
+
35 H10 -20.5848 0.1575 -10.9553 H 1 B30 0.0835
|
| 48 |
+
36 H11 -20.1676 1.1571 -12.3883 H 1 B30 0.0835
|
| 49 |
+
37 H12 -18.1820 -0.1565 -11.9595 H 1 B30 0.2062
|
| 50 |
+
38 H13 -16.8724 1.6141 -11.0440 H 1 B30 0.0989
|
| 51 |
+
39 H14 -18.3427 2.5067 -11.5620 H 1 B30 0.0989
|
| 52 |
+
40 H15 -18.3191 0.2052 -9.2089 H 1 B30 0.0989
|
| 53 |
+
41 H16 -16.8895 -0.1945 -10.2204 H 1 B30 0.0989
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 1 2 2
|
| 56 |
+
2 1 3 2
|
| 57 |
+
3 1 4 am
|
| 58 |
+
4 8 1 1
|
| 59 |
+
5 6 5 ar
|
| 60 |
+
6 5 10 ar
|
| 61 |
+
7 5 11 1
|
| 62 |
+
8 7 6 ar
|
| 63 |
+
9 8 7 ar
|
| 64 |
+
10 8 9 ar
|
| 65 |
+
11 9 10 ar
|
| 66 |
+
12 11 12 2
|
| 67 |
+
13 11 13 am
|
| 68 |
+
14 13 14 1
|
| 69 |
+
15 14 15 1
|
| 70 |
+
16 15 16 1
|
| 71 |
+
17 16 17 1
|
| 72 |
+
18 16 21 1
|
| 73 |
+
19 17 18 1
|
| 74 |
+
20 18 19 ar
|
| 75 |
+
21 18 20 ar
|
| 76 |
+
22 21 22 1
|
| 77 |
+
23 22 23 ar
|
| 78 |
+
24 22 24 ar
|
| 79 |
+
25 4 26 1
|
| 80 |
+
26 20 25 1
|
| 81 |
+
27 4 27 1
|
| 82 |
+
28 23 25 1
|
| 83 |
+
29 6 28 1
|
| 84 |
+
30 7 29 1
|
| 85 |
+
31 9 30 1
|
| 86 |
+
32 10 31 1
|
| 87 |
+
33 13 32 1
|
| 88 |
+
34 14 33 1
|
| 89 |
+
35 14 34 1
|
| 90 |
+
36 15 35 1
|
| 91 |
+
37 15 36 1
|
| 92 |
+
38 16 37 1
|
| 93 |
+
39 17 38 1
|
| 94 |
+
40 17 39 1
|
| 95 |
+
41 21 40 1
|
| 96 |
+
42 21 41 1
|
| 97 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 98 |
+
1 B30 1
|
| 99 |
+
|
2foy/2foy_ligand.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2foy_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-16.5550 -1.0480 -20.3290 S 0 0 0 0 0
|
| 6 |
+
-17.3230 -2.0080 -21.0810 O 0 0 0 0 0
|
| 7 |
+
-16.3250 0.2510 -20.9150 O 0 0 0 0 0
|
| 8 |
+
-15.1600 -1.7030 -19.8890 N 0 0 0 0 0
|
| 9 |
+
-19.0180 -0.3910 -16.4290 C 0 0 0 0 0
|
| 10 |
+
-18.3790 -1.6310 -16.7190 C 0 0 0 0 0
|
| 11 |
+
-17.6310 -1.8080 -17.9040 C 0 0 0 0 0
|
| 12 |
+
-17.4960 -0.7670 -18.8320 C 0 0 0 0 0
|
| 13 |
+
-18.1280 0.4660 -18.5390 C 0 0 0 0 0
|
| 14 |
+
-18.8790 0.6570 -17.3570 C 0 0 0 0 0
|
| 15 |
+
-19.8390 -0.2230 -15.1610 C 0 0 0 0 0
|
| 16 |
+
-20.7770 0.6140 -15.2110 O 0 0 0 0 0
|
| 17 |
+
-19.5370 -0.9790 -14.1000 N 0 0 0 0 0
|
| 18 |
+
-20.2760 -0.9660 -12.7750 C 0 0 0 0 0
|
| 19 |
+
-19.9160 0.2470 -11.8240 C 0 0 0 0 0
|
| 20 |
+
-18.5810 0.4710 -11.2790 N 0 3 0 0 0
|
| 21 |
+
-17.7600 1.5830 -11.6930 C 0 0 0 0 0
|
| 22 |
+
-17.2960 1.5220 -13.1150 C 0 0 0 0 0
|
| 23 |
+
-17.2780 2.5660 -13.7590 O 0 0 0 0 0
|
| 24 |
+
-16.9540 0.4080 -13.5460 Du 0 0 0 0 0
|
| 25 |
+
-17.9850 -0.2620 -10.1470 C 0 0 0 0 0
|
| 26 |
+
-18.3790 -1.7140 -10.1300 C 0 0 0 0 0
|
| 27 |
+
-18.0640 -2.4040 -11.1050 O 0 0 0 0 0
|
| 28 |
+
-19.0010 -2.1630 -9.1580 O 0 0 0 0 0
|
| 29 |
+
-17.1040 -1.0600 -12.2630 Cu 0 0 0 0 0
|
| 30 |
+
-14.9424 -2.6642 -20.1520 H 0 0 0 0 0
|
| 31 |
+
-14.4897 -1.1587 -19.3460 H 0 0 0 0 0
|
| 32 |
+
-18.4690 -2.4575 -16.0141 H 0 0 0 0 0
|
| 33 |
+
-17.1522 -2.7676 -18.0992 H 0 0 0 0 0
|
| 34 |
+
-18.0326 1.2910 -19.2450 H 0 0 0 0 0
|
| 35 |
+
-19.3521 1.6198 -17.1638 H 0 0 0 0 0
|
| 36 |
+
-18.7455 -1.6162 -14.1888 H 0 0 0 0 0
|
| 37 |
+
-19.9930 -1.8764 -12.2466 H 0 0 0 0 0
|
| 38 |
+
-21.3378 -0.8816 -13.0064 H 0 0 0 0 0
|
| 39 |
+
-20.5135 0.0470 -10.9346 H 0 0 0 0 0
|
| 40 |
+
-20.0677 1.1150 -12.4656 H 0 0 0 0 0
|
| 41 |
+
-18.9286 -0.2437 -11.9183 H 0 0 0 0 0
|
| 42 |
+
-16.8678 1.5692 -11.0671 H 0 0 0 0 0
|
| 43 |
+
-18.3699 2.4812 -11.5963 H 0 0 0 0 0
|
| 44 |
+
-18.3432 0.1947 -9.2244 H 0 0 0 0 0
|
| 45 |
+
-16.9007 -0.2087 -10.2451 H 0 0 0 0 0
|
| 46 |
+
-19.1408 -1.4618 -8.5174 H 0 0 0 0 0
|
| 47 |
+
1 2 2 0 0 0
|
| 48 |
+
1 3 2 0 0 0
|
| 49 |
+
1 4 1 0 0 0
|
| 50 |
+
8 1 1 0 0 0
|
| 51 |
+
6 5 4 0 0 0
|
| 52 |
+
5 10 4 0 0 0
|
| 53 |
+
5 11 1 0 0 0
|
| 54 |
+
7 6 4 0 0 0
|
| 55 |
+
8 7 4 0 0 0
|
| 56 |
+
8 9 4 0 0 0
|
| 57 |
+
9 10 4 0 0 0
|
| 58 |
+
11 12 2 0 0 0
|
| 59 |
+
11 13 1 0 0 0
|
| 60 |
+
13 14 1 0 0 0
|
| 61 |
+
14 15 1 0 0 0
|
| 62 |
+
15 16 1 0 0 0
|
| 63 |
+
16 17 1 0 0 0
|
| 64 |
+
16 21 1 0 0 0
|
| 65 |
+
17 18 1 0 0 0
|
| 66 |
+
18 19 2 0 0 0
|
| 67 |
+
18 20 1 0 0 0
|
| 68 |
+
21 22 1 0 0 0
|
| 69 |
+
22 23 2 0 0 0
|
| 70 |
+
22 24 1 0 0 0
|
| 71 |
+
20 25 1 0 0 0
|
| 72 |
+
23 25 1 0 0 0
|
| 73 |
+
4 26 1 0 0 0
|
| 74 |
+
4 27 1 0 0 0
|
| 75 |
+
6 28 1 0 0 0
|
| 76 |
+
7 29 1 0 0 0
|
| 77 |
+
9 30 1 0 0 0
|
| 78 |
+
10 31 1 0 0 0
|
| 79 |
+
13 32 1 0 0 0
|
| 80 |
+
14 33 1 0 0 0
|
| 81 |
+
14 34 1 0 0 0
|
| 82 |
+
15 35 1 0 0 0
|
| 83 |
+
15 36 1 0 0 0
|
| 84 |
+
16 37 1 0 0 0
|
| 85 |
+
17 38 1 0 0 0
|
| 86 |
+
17 39 1 0 0 0
|
| 87 |
+
21 40 1 0 0 0
|
| 88 |
+
21 41 1 0 0 0
|
| 89 |
+
24 42 1 0 0 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
2foy/2foy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2g96/2g96_ligand.mol2
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2g96_ligand
|
| 7 |
+
37 38 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O3P 14.5180 99.4000 11.4700 O.co2 1 NMN -0.5537
|
| 14 |
+
2 P 14.2510 98.4070 10.2970 P.3 1 NMN 0.2008
|
| 15 |
+
3 O1P 15.4210 98.3110 9.4380 O.co2 1 NMN -0.5537
|
| 16 |
+
4 O2P 13.0100 98.9020 9.6460 O.co2 1 NMN -0.5537
|
| 17 |
+
5 O5R 14.0450 97.0310 11.0480 O.3 1 NMN -0.2734
|
| 18 |
+
6 C5R 13.0620 96.9400 12.1440 C.3 1 NMN 0.1071
|
| 19 |
+
7 C4R 12.0460 95.8660 11.8040 C.3 1 NMN 0.1176
|
| 20 |
+
8 O4R 11.2480 95.5480 12.9670 O.3 1 NMN -0.3417
|
| 21 |
+
9 C3R 11.0130 96.2210 10.6560 C.3 1 NMN 0.1143
|
| 22 |
+
10 O3R 10.9520 95.1730 9.6790 O.3 1 NMN -0.3864
|
| 23 |
+
11 C2R 9.7070 96.4340 11.3630 C.3 1 NMN 0.1325
|
| 24 |
+
12 O2R 8.5570 96.0420 10.5990 O.3 1 NMN -0.3842
|
| 25 |
+
13 C1R 9.8320 95.6680 12.6310 C.3 1 NMN 0.1777
|
| 26 |
+
14 N1 9.1390 96.3150 13.7680 N.pl3 1 NMN -0.2611
|
| 27 |
+
15 C2 7.7300 96.2240 13.8300 C.2 1 NMN 0.0379
|
| 28 |
+
16 C3 7.0720 96.8220 14.8830 C.2 1 NMN 0.0352
|
| 29 |
+
17 C7 5.5500 96.7040 14.9150 C.2 1 NMN 0.1728
|
| 30 |
+
18 O7 4.9960 97.2310 15.8380 O.2 1 NMN -0.4055
|
| 31 |
+
19 N7 4.8990 96.0580 13.9700 N.am 1 NMN -0.3066
|
| 32 |
+
20 C4 7.8260 97.5600 15.9430 C.2 1 NMN -0.0855
|
| 33 |
+
21 C5 9.2640 97.6350 15.8490 C.2 1 NMN -0.0766
|
| 34 |
+
22 C6 9.9500 97.0160 14.7620 C.3 1 NMN 0.0555
|
| 35 |
+
23 H1 12.5513 97.9069 12.2634 H 1 NMN 0.0639
|
| 36 |
+
24 H2 13.5762 96.6787 13.0806 H 1 NMN 0.0639
|
| 37 |
+
25 H3 12.6076 94.9727 11.4933 H 1 NMN 0.0650
|
| 38 |
+
26 H4 11.3157 97.1503 10.1513 H 1 NMN 0.0648
|
| 39 |
+
27 H5 10.3277 95.4081 9.0026 H 1 NMN 0.2100
|
| 40 |
+
28 H6 9.5986 97.5037 11.5954 H 1 NMN 0.0670
|
| 41 |
+
29 H7 8.5258 96.5463 9.7945 H 1 NMN 0.2101
|
| 42 |
+
30 H8 9.4028 94.6665 12.4801 H 1 NMN 0.0918
|
| 43 |
+
31 H9 7.1744 95.6911 13.0598 H 1 NMN 0.1119
|
| 44 |
+
32 H10 3.9020 95.9903 14.0064 H 1 NMN 0.1794
|
| 45 |
+
33 H11 5.4017 95.6352 13.2160 H 1 NMN 0.1794
|
| 46 |
+
34 H12 7.2993 98.0323 16.7709 H 1 NMN 0.0384
|
| 47 |
+
35 H13 9.8291 98.1674 16.6126 H 1 NMN 0.0492
|
| 48 |
+
36 H14 10.5113 97.8019 14.2354 H 1 NMN 0.0680
|
| 49 |
+
37 H15 10.6536 96.2859 15.1885 H 1 NMN 0.0680
|
| 50 |
+
@<TRIPOS>BOND
|
| 51 |
+
1 1 2 ar
|
| 52 |
+
2 2 3 ar
|
| 53 |
+
3 2 4 ar
|
| 54 |
+
4 2 5 1
|
| 55 |
+
5 5 6 1
|
| 56 |
+
6 6 7 1
|
| 57 |
+
7 7 8 1
|
| 58 |
+
8 7 9 1
|
| 59 |
+
9 8 13 1
|
| 60 |
+
10 9 10 1
|
| 61 |
+
11 9 11 1
|
| 62 |
+
12 11 12 1
|
| 63 |
+
13 11 13 1
|
| 64 |
+
14 13 14 1
|
| 65 |
+
15 14 15 1
|
| 66 |
+
16 14 22 1
|
| 67 |
+
17 15 16 2
|
| 68 |
+
18 16 17 1
|
| 69 |
+
19 16 20 1
|
| 70 |
+
20 17 18 2
|
| 71 |
+
21 17 19 am
|
| 72 |
+
22 20 21 2
|
| 73 |
+
23 21 22 1
|
| 74 |
+
24 6 23 1
|
| 75 |
+
25 6 24 1
|
| 76 |
+
26 7 25 1
|
| 77 |
+
27 9 26 1
|
| 78 |
+
28 10 27 1
|
| 79 |
+
29 11 28 1
|
| 80 |
+
30 12 29 1
|
| 81 |
+
31 13 30 1
|
| 82 |
+
32 15 31 1
|
| 83 |
+
33 19 32 1
|
| 84 |
+
34 19 33 1
|
| 85 |
+
35 20 34 1
|
| 86 |
+
36 21 35 1
|
| 87 |
+
37 22 36 1
|
| 88 |
+
38 22 37 1
|
| 89 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 90 |
+
1 NMN 1
|
| 91 |
+
|
2g96/2g96_ligand.sdf
ADDED
|
@@ -0,0 +1,85 @@
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|
|
| 1 |
+
2g96_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.5180 99.4000 11.4700 O 0 0 0 0 0
|
| 6 |
+
14.2510 98.4070 10.2970 P 0 0 0 0 0
|
| 7 |
+
15.4210 98.3110 9.4380 O 0 0 0 0 0
|
| 8 |
+
13.0100 98.9020 9.6460 O 0 0 0 0 0
|
| 9 |
+
14.0450 97.0310 11.0480 O 0 0 0 0 0
|
| 10 |
+
13.0620 96.9400 12.1440 C 0 0 0 0 0
|
| 11 |
+
12.0460 95.8660 11.8040 C 0 0 0 0 0
|
| 12 |
+
11.2480 95.5480 12.9670 O 0 0 0 0 0
|
| 13 |
+
11.0130 96.2210 10.6560 C 0 0 0 0 0
|
| 14 |
+
10.9520 95.1730 9.6790 O 0 0 0 0 0
|
| 15 |
+
9.7070 96.4340 11.3630 C 0 0 0 0 0
|
| 16 |
+
8.5570 96.0420 10.5990 O 0 0 0 0 0
|
| 17 |
+
9.8320 95.6680 12.6310 C 0 0 0 0 0
|
| 18 |
+
9.1390 96.3150 13.7680 N 0 0 0 0 0
|
| 19 |
+
7.7300 96.2240 13.8300 C 0 0 0 0 0
|
| 20 |
+
7.0720 96.8220 14.8830 C 0 0 0 0 0
|
| 21 |
+
5.5500 96.7040 14.9150 C 0 0 0 0 0
|
| 22 |
+
4.9960 97.2310 15.8380 O 0 0 0 0 0
|
| 23 |
+
4.8990 96.0580 13.9700 N 0 0 0 0 0
|
| 24 |
+
7.8260 97.5600 15.9430 C 0 0 0 0 0
|
| 25 |
+
9.2640 97.6350 15.8490 C 0 0 0 0 0
|
| 26 |
+
9.9500 97.0160 14.7620 C 0 0 0 0 0
|
| 27 |
+
13.7380 99.4525 12.0272 H 0 0 0 0 0
|
| 28 |
+
12.3001 98.9289 10.2917 H 0 0 0 0 0
|
| 29 |
+
12.5579 97.8985 12.2677 H 0 0 0 0 0
|
| 30 |
+
13.5697 96.6860 13.0745 H 0 0 0 0 0
|
| 31 |
+
12.6649 95.0408 11.4517 H 0 0 0 0 0
|
| 32 |
+
11.2986 97.1099 10.0935 H 0 0 0 0 0
|
| 33 |
+
10.3211 95.4106 8.9955 H 0 0 0 0 0
|
| 34 |
+
9.5320 97.4960 11.5350 H 0 0 0 0 0
|
| 35 |
+
7.7623 96.2062 11.1119 H 0 0 0 0 0
|
| 36 |
+
9.3657 94.6962 12.4688 H 0 0 0 0 0
|
| 37 |
+
7.1739 95.6906 13.0591 H 0 0 0 0 0
|
| 38 |
+
3.8818 95.9913 14.0056 H 0 0 0 0 0
|
| 39 |
+
5.4120 95.6243 13.2024 H 0 0 0 0 0
|
| 40 |
+
7.2988 98.0327 16.7717 H 0 0 0 0 0
|
| 41 |
+
9.8296 98.1679 16.6133 H 0 0 0 0 0
|
| 42 |
+
10.4407 97.8267 14.2233 H 0 0 0 0 0
|
| 43 |
+
10.5881 96.2551 15.2113 H 0 0 0 0 0
|
| 44 |
+
1 2 1 0 0 0
|
| 45 |
+
2 3 2 0 0 0
|
| 46 |
+
2 4 1 0 0 0
|
| 47 |
+
2 5 1 0 0 0
|
| 48 |
+
5 6 1 0 0 0
|
| 49 |
+
6 7 1 0 0 0
|
| 50 |
+
7 8 1 0 0 0
|
| 51 |
+
7 9 1 0 0 0
|
| 52 |
+
8 13 1 0 0 0
|
| 53 |
+
9 10 1 0 0 0
|
| 54 |
+
9 11 1 0 0 0
|
| 55 |
+
11 12 1 0 0 0
|
| 56 |
+
11 13 1 0 0 0
|
| 57 |
+
13 14 1 0 0 0
|
| 58 |
+
14 15 1 0 0 0
|
| 59 |
+
14 22 1 0 0 0
|
| 60 |
+
15 16 2 0 0 0
|
| 61 |
+
16 17 1 0 0 0
|
| 62 |
+
16 20 1 0 0 0
|
| 63 |
+
17 18 2 0 0 0
|
| 64 |
+
17 19 1 0 0 0
|
| 65 |
+
20 21 2 0 0 0
|
| 66 |
+
21 22 1 0 0 0
|
| 67 |
+
1 23 1 0 0 0
|
| 68 |
+
4 24 1 0 0 0
|
| 69 |
+
6 25 1 0 0 0
|
| 70 |
+
6 26 1 0 0 0
|
| 71 |
+
7 27 1 0 0 0
|
| 72 |
+
9 28 1 0 0 0
|
| 73 |
+
10 29 1 0 0 0
|
| 74 |
+
11 30 1 0 0 0
|
| 75 |
+
12 31 1 0 0 0
|
| 76 |
+
13 32 1 0 0 0
|
| 77 |
+
15 33 1 0 0 0
|
| 78 |
+
19 34 1 0 0 0
|
| 79 |
+
19 35 1 0 0 0
|
| 80 |
+
20 36 1 0 0 0
|
| 81 |
+
21 37 1 0 0 0
|
| 82 |
+
22 38 1 0 0 0
|
| 83 |
+
22 39 1 0 0 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
2g96/2g96_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|