Add batch 26
Browse files- 6qr2/6qr2_af2_apo_protein.pdb +0 -0
- 6qr2/6qr2_af2_holo_ligand.sdf +59 -0
- 6qr2/6qr2_af2_holo_protein.pdb +0 -0
- 6qr3/6qr3_af2_apo_protein.pdb +0 -0
- 6qr3/6qr3_af2_holo_ligand.sdf +60 -0
- 6qr3/6qr3_af2_holo_protein.pdb +0 -0
- 6qr4/6qr4_af2_apo_protein.pdb +0 -0
- 6qr4/6qr4_af2_holo_ligand.sdf +60 -0
- 6qr4/6qr4_af2_holo_protein.pdb +0 -0
- 6qr7/6qr7_af2_apo_protein.pdb +0 -0
- 6qr7/6qr7_af2_holo_ligand.sdf +73 -0
- 6qr7/6qr7_af2_holo_protein.pdb +0 -0
- 6qr9/6qr9_af2_apo_protein.pdb +0 -0
- 6qr9/6qr9_af2_holo_ligand.sdf +73 -0
- 6qr9/6qr9_af2_holo_protein.pdb +0 -0
- 6qra/6qra_af2_apo_protein.pdb +0 -0
- 6qra/6qra_af2_holo_ligand.sdf +69 -0
- 6qra/6qra_af2_holo_protein.pdb +0 -0
- 6qrc/6qrc_af2_apo_protein.pdb +0 -0
- 6qrc/6qrc_af2_holo_ligand.sdf +57 -0
- 6qrc/6qrc_af2_holo_protein.pdb +0 -0
- 6qrd/6qrd_af2_apo_protein.pdb +0 -0
- 6qrd/6qrd_af2_holo_ligand.sdf +79 -0
- 6qrd/6qrd_af2_holo_protein.pdb +0 -0
- 6qre/6qre_af2_apo_protein.pdb +0 -0
- 6qre/6qre_af2_holo_ligand.sdf +41 -0
- 6qre/6qre_af2_holo_protein.pdb +0 -0
- 6qrf/6qrf_af2_apo_protein.pdb +0 -0
- 6qrf/6qrf_af2_holo_ligand.sdf +37 -0
- 6qrf/6qrf_af2_holo_protein.pdb +0 -0
- 6qrg/6qrg_af2_apo_protein.pdb +0 -0
- 6qrg/6qrg_af2_holo_ligand.sdf +49 -0
- 6qrg/6qrg_af2_holo_protein.pdb +0 -0
6qr2/6qr2_af2_apo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6qr2/6qr2_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,59 @@
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| 1 |
+
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| 2 |
+
RDKit 3D
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| 3 |
+
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| 4 |
+
25 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.2604 3.6205 -2.4089 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
7.3242 3.6793 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
8.7005 3.7802 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
9.9540 3.3710 -1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
10.4033 2.8157 -3.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
9.4533 2.5429 -4.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
9.9157 2.1246 -5.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
11.3310 1.9798 -5.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
12.1180 1.5827 -6.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
13.4848 1.6492 -6.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
13.5288 2.0630 -5.1027 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
14.7547 2.2583 -4.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
15.2674 3.6540 -4.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
14.5480 4.6531 -5.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
15.1180 5.9213 -5.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
16.3537 6.1609 -4.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
16.9923 5.1973 -3.9926 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
16.4959 4.0007 -3.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
17.2076 3.0028 -3.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
12.2602 2.2722 -4.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
11.7989 2.7159 -3.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
10.8682 3.7073 -0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
10.2300 4.2547 0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
8.8946 4.3160 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
7.8899 4.8546 0.7582 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
11 10 1 0
|
| 31 |
+
9 10 2 0
|
| 32 |
+
20 11 1 0
|
| 33 |
+
20 8 1 0
|
| 34 |
+
21 20 2 0
|
| 35 |
+
5 21 1 0
|
| 36 |
+
5 6 2 0
|
| 37 |
+
4 5 1 0
|
| 38 |
+
7 8 2 0
|
| 39 |
+
6 7 1 0
|
| 40 |
+
3 2 1 0
|
| 41 |
+
2 1 3 0
|
| 42 |
+
3 24 2 0
|
| 43 |
+
24 23 1 0
|
| 44 |
+
24 25 1 0
|
| 45 |
+
18 19 2 0
|
| 46 |
+
18 17 1 0
|
| 47 |
+
13 18 1 0
|
| 48 |
+
17 16 1 0
|
| 49 |
+
15 16 2 0
|
| 50 |
+
14 15 1 0
|
| 51 |
+
13 14 2 0
|
| 52 |
+
12 13 1 0
|
| 53 |
+
11 12 1 0
|
| 54 |
+
8 9 1 0
|
| 55 |
+
4 3 1 0
|
| 56 |
+
4 22 2 0
|
| 57 |
+
23 22 1 0
|
| 58 |
+
M END
|
| 59 |
+
$$$$
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6qr2/6qr2_af2_holo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6qr3/6qr3_af2_apo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6qr3/6qr3_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,60 @@
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| 1 |
+
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| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.7910 6.2844 -5.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
16.3412 5.7930 -4.8212 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 7 |
+
17.3523 5.7866 -3.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
17.0772 4.8821 -2.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
16.4719 3.6218 -2.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
15.3748 3.7280 -3.8689 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 11 |
+
14.8989 2.2636 -4.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
13.6948 2.1719 -5.0119 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
13.6702 1.8099 -6.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
12.3210 1.8048 -6.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
11.4953 2.1686 -5.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
10.0770 2.3351 -5.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
9.6003 2.7043 -4.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
10.5155 2.8985 -3.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
10.0477 3.3864 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
10.9208 3.6892 -0.7974 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
10.2459 4.2003 0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
8.9386 4.2584 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
7.9276 4.7516 0.8199 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
8.7841 3.7876 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
7.3958 3.6885 -2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
6.3282 3.6456 -2.4400 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
11.9114 2.7775 -3.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
12.3965 2.3928 -4.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
15.7321 4.5292 -5.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
8 24 1 0
|
| 31 |
+
24 23 1 0
|
| 32 |
+
24 11 2 0
|
| 33 |
+
14 15 1 0
|
| 34 |
+
15 20 1 0
|
| 35 |
+
15 16 2 0
|
| 36 |
+
20 21 1 0
|
| 37 |
+
21 22 3 0
|
| 38 |
+
20 18 2 0
|
| 39 |
+
18 19 1 0
|
| 40 |
+
18 17 1 0
|
| 41 |
+
12 13 2 0
|
| 42 |
+
13 14 1 0
|
| 43 |
+
11 12 1 0
|
| 44 |
+
11 10 1 0
|
| 45 |
+
10 9 2 0
|
| 46 |
+
2 1 1 6
|
| 47 |
+
25 2 1 0
|
| 48 |
+
2 3 1 0
|
| 49 |
+
6 25 1 0
|
| 50 |
+
4 3 1 0
|
| 51 |
+
5 4 1 0
|
| 52 |
+
6 5 1 0
|
| 53 |
+
6 7 1 6
|
| 54 |
+
7 8 1 0
|
| 55 |
+
8 9 1 0
|
| 56 |
+
23 14 2 0
|
| 57 |
+
17 16 1 0
|
| 58 |
+
M CHG 1 2 1
|
| 59 |
+
M END
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| 60 |
+
$$$$
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6qr3/6qr3_af2_holo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6qr4/6qr4_af2_apo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6qr4/6qr4_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,60 @@
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| 1 |
+
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| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
25 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.9121 3.1359 -2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
16.8573 3.4497 -4.0470 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 7 |
+
17.5647 4.6851 -4.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
16.7802 5.9774 -3.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
15.3761 5.9502 -4.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
14.7331 4.6990 -3.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
15.5071 3.5092 -4.5302 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 12 |
+
14.7637 2.1933 -4.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
13.5659 2.0841 -5.1147 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
13.5179 1.7600 -6.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
12.1417 1.7644 -6.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
11.3530 2.1092 -5.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
9.9371 2.2824 -5.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
9.4993 2.6540 -4.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
10.4452 2.8102 -3.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
10.0116 3.3225 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
10.9242 3.6170 -0.8179 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
10.2933 4.1516 0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
8.9580 4.2280 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
7.9733 4.7448 0.8505 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
8.7584 3.7428 -1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
7.3959 3.6593 -1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
6.3471 3.6351 -2.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
11.8295 2.6759 -3.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
12.2640 2.3040 -4.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
12 13 2 0
|
| 31 |
+
13 14 1 0
|
| 32 |
+
10 11 2 0
|
| 33 |
+
9 10 1 0
|
| 34 |
+
8 9 1 0
|
| 35 |
+
7 8 1 1
|
| 36 |
+
7 6 1 0
|
| 37 |
+
6 5 1 0
|
| 38 |
+
3 4 1 0
|
| 39 |
+
2 3 1 0
|
| 40 |
+
2 1 1 1
|
| 41 |
+
21 22 1 0
|
| 42 |
+
22 23 3 0
|
| 43 |
+
19 20 1 0
|
| 44 |
+
19 18 1 0
|
| 45 |
+
21 19 2 0
|
| 46 |
+
17 18 1 0
|
| 47 |
+
16 17 2 0
|
| 48 |
+
15 16 1 0
|
| 49 |
+
16 21 1 0
|
| 50 |
+
24 15 1 0
|
| 51 |
+
15 14 2 0
|
| 52 |
+
25 24 2 0
|
| 53 |
+
25 12 1 0
|
| 54 |
+
9 25 1 0
|
| 55 |
+
12 11 1 0
|
| 56 |
+
7 2 1 0
|
| 57 |
+
5 4 1 0
|
| 58 |
+
M CHG 1 2 1
|
| 59 |
+
M END
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| 60 |
+
$$$$
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6qr4/6qr4_af2_holo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6qr7/6qr7_af2_apo_protein.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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6qr7/6qr7_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,73 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.2891 3.7020 -2.3731 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
7.3644 3.7473 -1.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
8.7854 3.8454 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
10.0096 3.4116 -1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
10.4040 2.8423 -3.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
9.4762 2.6241 -4.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
9.9112 2.1789 -5.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
11.2861 1.9882 -5.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
12.0834 1.5511 -6.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
13.4379 1.5625 -6.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
13.4908 1.9807 -5.1300 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
14.7194 2.1129 -4.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
15.2803 3.5306 -4.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
15.1870 4.4000 -5.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
15.7550 5.6886 -5.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
16.4067 6.1062 -4.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
17.0462 7.5454 -3.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
18.1836 7.4867 -4.2964 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 23 |
+
19.1778 7.1956 -3.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
20.3361 8.1737 -3.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
20.7699 8.6513 -4.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
19.6693 9.3278 -5.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
18.5137 8.3801 -5.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
16.4951 5.2461 -3.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
15.9268 3.9392 -3.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
12.1978 2.2304 -4.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
11.7665 2.6817 -3.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
10.9215 3.7329 -0.8120 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
10.3351 4.3033 0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
8.9968 4.3862 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
8.0372 4.8883 0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8 7 1 0
|
| 37 |
+
7 6 2 0
|
| 38 |
+
10 9 2 0
|
| 39 |
+
11 10 1 0
|
| 40 |
+
12 11 1 0
|
| 41 |
+
13 12 1 0
|
| 42 |
+
14 13 2 0
|
| 43 |
+
15 14 1 0
|
| 44 |
+
16 17 1 0
|
| 45 |
+
18 17 1 0
|
| 46 |
+
18 19 1 0
|
| 47 |
+
19 20 1 0
|
| 48 |
+
20 21 1 0
|
| 49 |
+
22 21 1 0
|
| 50 |
+
18 23 1 0
|
| 51 |
+
23 22 1 0
|
| 52 |
+
13 25 1 0
|
| 53 |
+
25 24 2 0
|
| 54 |
+
30 31 1 0
|
| 55 |
+
30 29 1 0
|
| 56 |
+
3 30 2 0
|
| 57 |
+
28 29 1 0
|
| 58 |
+
4 28 2 0
|
| 59 |
+
5 4 1 0
|
| 60 |
+
4 3 1 0
|
| 61 |
+
27 5 2 0
|
| 62 |
+
5 6 1 0
|
| 63 |
+
26 27 1 0
|
| 64 |
+
26 8 2 0
|
| 65 |
+
11 26 1 0
|
| 66 |
+
8 9 1 0
|
| 67 |
+
15 16 2 0
|
| 68 |
+
16 24 1 0
|
| 69 |
+
3 2 1 0
|
| 70 |
+
2 1 3 0
|
| 71 |
+
M CHG 1 18 1
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
6qr7/6qr7_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qr9/6qr9_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qr9/6qr9_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.4314 3.8821 -2.5302 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
7.4389 3.8952 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
8.7738 3.9232 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
10.0044 3.4862 -1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
10.3935 2.9515 -3.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
9.4391 2.7665 -4.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
9.8534 2.3274 -5.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
11.2377 2.0894 -5.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
11.9953 1.6511 -6.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
13.3425 1.6335 -6.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
13.4223 2.0356 -5.1618 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
14.6463 2.1225 -4.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
15.2376 3.5246 -4.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
15.3791 4.3440 -5.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
15.9586 5.6210 -5.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
16.4171 6.0683 -4.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
17.0557 7.4791 -3.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
18.2092 7.4914 -3.3716 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 23 |
+
19.0953 6.4986 -3.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
20.5501 6.9055 -3.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
20.7464 8.0964 -4.5653 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
19.7546 9.0370 -4.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
18.7548 8.7573 -3.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
16.2740 5.2251 -2.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
15.6986 3.9570 -3.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
12.1739 2.3031 -4.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
11.7613 2.7618 -3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
10.8827 3.7152 -0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
10.2651 4.2464 0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
8.9549 4.3935 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
7.9588 4.9197 0.9140 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
8 7 1 0
|
| 37 |
+
7 6 2 0
|
| 38 |
+
10 9 2 0
|
| 39 |
+
11 10 1 0
|
| 40 |
+
12 11 1 0
|
| 41 |
+
13 12 1 0
|
| 42 |
+
14 13 2 0
|
| 43 |
+
15 14 1 0
|
| 44 |
+
16 17 1 0
|
| 45 |
+
18 17 1 0
|
| 46 |
+
18 19 1 0
|
| 47 |
+
19 20 1 0
|
| 48 |
+
18 23 1 0
|
| 49 |
+
23 22 1 0
|
| 50 |
+
13 25 1 0
|
| 51 |
+
25 24 2 0
|
| 52 |
+
30 31 1 0
|
| 53 |
+
30 29 1 0
|
| 54 |
+
3 30 2 0
|
| 55 |
+
28 29 1 0
|
| 56 |
+
4 28 2 0
|
| 57 |
+
5 4 1 0
|
| 58 |
+
4 3 1 0
|
| 59 |
+
27 5 2 0
|
| 60 |
+
5 6 1 0
|
| 61 |
+
26 27 1 0
|
| 62 |
+
26 8 2 0
|
| 63 |
+
11 26 1 0
|
| 64 |
+
8 9 1 0
|
| 65 |
+
15 16 2 0
|
| 66 |
+
16 24 1 0
|
| 67 |
+
20 21 1 0
|
| 68 |
+
21 22 1 0
|
| 69 |
+
3 2 1 0
|
| 70 |
+
2 1 3 0
|
| 71 |
+
M CHG 1 18 1
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
6qr9/6qr9_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qra/6qra_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qra/6qra_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,69 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
29 33 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
7.5830 5.0320 0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
8.6645 4.3884 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
8.6606 3.8850 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
9.9467 3.3086 -2.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
10.4437 2.7404 -3.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
9.5442 2.4777 -4.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
10.0692 2.0077 -5.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
11.4832 1.8378 -5.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
12.3142 1.4194 -6.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
13.6732 1.4489 -6.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
13.6555 1.8762 -5.0938 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
14.8344 2.0524 -4.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
15.5201 3.4179 -4.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
14.9230 4.5915 -4.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
15.5967 5.7701 -5.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
16.8950 5.8808 -4.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
17.6944 7.2017 -4.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
17.2060 8.1116 -3.7164 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 23 |
+
17.8841 9.3360 -3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
18.1885 10.2422 -2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
17.2771 10.0690 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
17.3396 8.7128 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
16.9454 7.7304 -2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
17.4587 4.7568 -3.7736 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
16.7467 3.5208 -3.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
12.3440 2.1273 -4.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
11.8354 2.6017 -3.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
10.6932 3.5135 -0.9957 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
9.9220 4.1624 -0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
8 7 1 0
|
| 35 |
+
7 6 2 0
|
| 36 |
+
10 9 2 0
|
| 37 |
+
11 10 1 0
|
| 38 |
+
12 11 1 0
|
| 39 |
+
13 12 1 0
|
| 40 |
+
14 13 2 0
|
| 41 |
+
15 14 1 0
|
| 42 |
+
16 17 1 0
|
| 43 |
+
18 17 1 0
|
| 44 |
+
18 19 1 0
|
| 45 |
+
19 20 1 0
|
| 46 |
+
20 21 1 0
|
| 47 |
+
22 21 1 0
|
| 48 |
+
18 23 1 0
|
| 49 |
+
23 22 1 0
|
| 50 |
+
13 25 1 0
|
| 51 |
+
25 24 2 0
|
| 52 |
+
2 1 1 0
|
| 53 |
+
2 29 1 0
|
| 54 |
+
3 2 2 0
|
| 55 |
+
28 29 1 0
|
| 56 |
+
4 28 2 0
|
| 57 |
+
5 4 1 0
|
| 58 |
+
4 3 1 0
|
| 59 |
+
27 5 2 0
|
| 60 |
+
5 6 1 0
|
| 61 |
+
26 27 1 0
|
| 62 |
+
26 8 2 0
|
| 63 |
+
11 26 1 0
|
| 64 |
+
8 9 1 0
|
| 65 |
+
15 16 2 0
|
| 66 |
+
16 24 1 0
|
| 67 |
+
M CHG 1 18 1
|
| 68 |
+
M END
|
| 69 |
+
$$$$
|
6qra/6qra_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qrc/6qrc_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qrc/6qrc_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,57 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 27 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
13.0631 6.2527 -7.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
14.0264 6.8870 -6.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
14.7942 6.0300 -5.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
15.9000 6.5147 -4.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
16.6597 5.6780 -3.9928 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
16.2923 4.3339 -3.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
15.1778 3.8415 -4.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
14.7734 2.3780 -4.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
13.6125 2.0900 -5.0517 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
13.6402 1.6129 -6.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
12.3338 1.4771 -6.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
11.4767 1.8832 -5.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
10.0644 1.9655 -5.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
9.5075 2.4228 -4.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
10.3723 2.7872 -3.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
9.8379 3.3682 -1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
8.5824 3.9180 -1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
8.5927 4.3932 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
7.5495 5.0029 0.2622 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.8283 4.1502 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
10.5793 3.5487 -0.8924 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
11.7595 2.7359 -3.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
12.3248 2.2662 -4.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
14.4197 4.6762 -5.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
11 12 1 0
|
| 30 |
+
12 13 2 0
|
| 31 |
+
23 12 1 0
|
| 32 |
+
24 7 1 0
|
| 33 |
+
7 8 1 0
|
| 34 |
+
7 6 2 0
|
| 35 |
+
5 6 1 0
|
| 36 |
+
4 5 2 0
|
| 37 |
+
3 24 2 0
|
| 38 |
+
2 1 1 0
|
| 39 |
+
10 11 2 0
|
| 40 |
+
18 19 1 0
|
| 41 |
+
18 20 2 0
|
| 42 |
+
17 18 1 0
|
| 43 |
+
21 20 1 0
|
| 44 |
+
16 21 1 0
|
| 45 |
+
16 17 2 0
|
| 46 |
+
15 16 1 0
|
| 47 |
+
15 14 2 0
|
| 48 |
+
22 15 1 0
|
| 49 |
+
13 14 1 0
|
| 50 |
+
23 22 2 0
|
| 51 |
+
9 23 1 0
|
| 52 |
+
8 9 1 0
|
| 53 |
+
9 10 1 0
|
| 54 |
+
3 4 1 0
|
| 55 |
+
3 2 1 0
|
| 56 |
+
M END
|
| 57 |
+
$$$$
|
6qrc/6qrc_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qrd/6qrd_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qrd/6qrd_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
34 38 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.7361 11.7550 -1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
15.7790 10.2935 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
14.6099 9.5055 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
16.9640 9.8156 -1.3645 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 9 |
+
16.9519 8.5236 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
17.9448 7.6139 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
17.9584 7.7769 -2.9932 N 0 0 0 0 0 4 0 0 0 0 0 0
|
| 12 |
+
16.8205 7.6209 -3.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
16.2743 6.1582 -3.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
15.4357 5.8983 -4.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
14.9168 4.6013 -5.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
15.2392 3.5740 -4.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
14.7079 2.1295 -4.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
13.4773 2.0216 -5.1216 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
13.4160 1.6340 -6.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
12.0696 1.6369 -6.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
11.2808 2.0420 -5.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
9.8875 2.2323 -5.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
9.4441 2.6622 -4.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
10.3758 2.8568 -3.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
9.9619 3.4076 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
10.8661 3.7523 -0.8327 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
10.2613 4.2942 0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
8.9239 4.3386 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
7.9064 4.8305 0.8741 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
8.7186 3.8007 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
7.3445 3.6721 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.2944 3.5864 -2.3261 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
11.7537 2.7078 -3.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
12.2039 2.2740 -4.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
16.0634 3.8237 -3.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
16.5763 5.1145 -2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
18.4219 9.0271 -3.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
17.7977 10.1400 -2.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
29 20 1 0
|
| 40 |
+
30 29 2 0
|
| 41 |
+
17 18 2 0
|
| 42 |
+
18 19 1 0
|
| 43 |
+
16 17 1 0
|
| 44 |
+
15 16 2 0
|
| 45 |
+
10 11 2 0
|
| 46 |
+
11 12 1 0
|
| 47 |
+
9 10 1 0
|
| 48 |
+
8 9 1 0
|
| 49 |
+
9 32 2 0
|
| 50 |
+
6 5 1 0
|
| 51 |
+
4 5 1 0
|
| 52 |
+
4 2 1 0
|
| 53 |
+
2 1 1 0
|
| 54 |
+
2 3 1 0
|
| 55 |
+
24 25 1 0
|
| 56 |
+
24 23 1 0
|
| 57 |
+
26 24 2 0
|
| 58 |
+
22 23 1 0
|
| 59 |
+
21 22 2 0
|
| 60 |
+
21 26 1 0
|
| 61 |
+
20 21 1 0
|
| 62 |
+
26 27 1 0
|
| 63 |
+
27 28 3 0
|
| 64 |
+
20 19 2 0
|
| 65 |
+
30 17 1 0
|
| 66 |
+
14 30 1 0
|
| 67 |
+
14 15 1 0
|
| 68 |
+
13 14 1 0
|
| 69 |
+
12 13 1 0
|
| 70 |
+
12 31 2 0
|
| 71 |
+
7 8 1 0
|
| 72 |
+
7 6 1 0
|
| 73 |
+
7 33 1 0
|
| 74 |
+
4 34 1 0
|
| 75 |
+
34 33 1 0
|
| 76 |
+
32 31 1 0
|
| 77 |
+
M CHG 2 4 1 7 1
|
| 78 |
+
M END
|
| 79 |
+
$$$$
|
6qrd/6qrd_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qre/6qre_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qre/6qre_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,41 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
17 18 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
10.1073 3.3410 -8.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
11.1652 4.1305 -8.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
11.7009 3.7704 -6.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
12.8511 4.3521 -6.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
13.3822 3.9939 -5.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
12.7175 3.0562 -4.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
11.5467 2.4742 -4.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
10.8251 1.4830 -4.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
9.6948 2.1338 -3.4005 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
9.9841 2.6759 -2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
11.1049 2.5294 -1.6282 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
8.9046 3.4712 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
7.5803 3.5935 -1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
6.9821 4.3661 -0.8525 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
7.8765 4.7640 0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
9.0782 4.1992 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
11.0295 2.8241 -6.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
12 13 1 0
|
| 23 |
+
13 14 2 0
|
| 24 |
+
16 15 1 0
|
| 25 |
+
15 14 1 0
|
| 26 |
+
12 16 2 0
|
| 27 |
+
7 6 1 0
|
| 28 |
+
6 5 2 0
|
| 29 |
+
3 4 2 0
|
| 30 |
+
5 4 1 0
|
| 31 |
+
2 1 1 0
|
| 32 |
+
3 2 1 0
|
| 33 |
+
17 3 1 0
|
| 34 |
+
7 17 2 0
|
| 35 |
+
8 7 1 0
|
| 36 |
+
9 8 1 0
|
| 37 |
+
10 9 1 0
|
| 38 |
+
10 12 1 0
|
| 39 |
+
10 11 2 0
|
| 40 |
+
M END
|
| 41 |
+
$$$$
|
6qre/6qre_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qrf/6qrf_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qrf/6qrf_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
15 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.1224 2.5676 -1.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
10.0142 2.7061 -2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
9.7054 2.1706 -3.3764 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
10.8068 1.5123 -4.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
11.5550 2.5220 -4.9086 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
12.7953 2.9965 -4.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
13.4651 3.9167 -5.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
12.9040 4.3708 -6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
11.6644 3.8938 -6.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
10.9920 2.9714 -6.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
8.9246 3.4809 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
7.6106 3.5808 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
6.9910 4.3412 -0.8339 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
7.8629 4.7598 0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
9.0738 4.2178 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
5 10 1 0
|
| 21 |
+
4 5 1 0
|
| 22 |
+
5 6 2 0
|
| 23 |
+
8 7 2 0
|
| 24 |
+
9 8 1 0
|
| 25 |
+
10 9 2 0
|
| 26 |
+
2 1 2 0
|
| 27 |
+
2 11 1 0
|
| 28 |
+
3 2 1 0
|
| 29 |
+
11 12 1 0
|
| 30 |
+
11 15 2 0
|
| 31 |
+
12 13 2 0
|
| 32 |
+
14 13 1 0
|
| 33 |
+
15 14 1 0
|
| 34 |
+
3 4 1 0
|
| 35 |
+
6 7 1 0
|
| 36 |
+
M END
|
| 37 |
+
$$$$
|
6qrf/6qrf_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qrg/6qrg_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qrg/6qrg_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,49 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
21 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.9485 6.5429 -11.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
8.8049 5.6136 -10.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
9.9887 5.2740 -10.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
11.0443 5.6865 -10.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
9.9327 4.4294 -8.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
11.0950 3.5850 -8.6411 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
11.5655 3.3953 -7.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
12.7550 4.0020 -6.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
13.2562 3.8419 -5.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
12.5569 3.0549 -4.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
11.3609 2.4360 -5.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
10.6176 1.5827 -3.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
9.5722 2.2921 -3.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
9.8586 2.7573 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
10.9353 2.5565 -1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
8.8216 3.5596 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
7.4776 3.6695 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
6.9483 4.4753 -0.5838 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
7.8920 4.8936 0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
9.0777 4.3342 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
10.8677 2.5976 -6.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
16 20 2 0
|
| 27 |
+
16 14 1 0
|
| 28 |
+
16 17 1 0
|
| 29 |
+
20 19 1 0
|
| 30 |
+
14 15 2 0
|
| 31 |
+
14 13 1 0
|
| 32 |
+
13 12 1 0
|
| 33 |
+
12 11 1 0
|
| 34 |
+
11 10 1 0
|
| 35 |
+
11 21 2 0
|
| 36 |
+
10 9 2 0
|
| 37 |
+
9 8 1 0
|
| 38 |
+
8 7 2 0
|
| 39 |
+
7 6 1 0
|
| 40 |
+
7 21 1 0
|
| 41 |
+
6 5 1 0
|
| 42 |
+
5 3 1 0
|
| 43 |
+
3 2 1 0
|
| 44 |
+
3 4 2 0
|
| 45 |
+
2 1 1 0
|
| 46 |
+
17 18 2 0
|
| 47 |
+
18 19 1 0
|
| 48 |
+
M END
|
| 49 |
+
$$$$
|
6qrg/6qrg_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|