Add batch 4
Browse files- 6dz0/6dz0_af2_apo_protein.pdb +0 -0
- 6dz0/6dz0_af2_holo_ligand.sdf +57 -0
- 6dz0/6dz0_af2_holo_protein.pdb +0 -0
- 6dz2/6dz2_af2_apo_protein.pdb +0 -0
- 6dz2/6dz2_af2_holo_ligand.sdf +79 -0
- 6dz2/6dz2_af2_holo_protein.pdb +0 -0
- 6dz3/6dz3_af2_apo_protein.pdb +0 -0
- 6dz3/6dz3_af2_holo_ligand.sdf +72 -0
- 6dz3/6dz3_af2_holo_protein.pdb +0 -0
- 6e13/6e13_af2_apo_protein.pdb +0 -0
- 6e13/6e13_af2_holo_ligand.sdf +49 -0
- 6e13/6e13_af2_holo_protein.pdb +0 -0
- 6e3m/6e3m_af2_apo_protein.pdb +0 -0
- 6e3m/6e3m_af2_holo_ligand.sdf +47 -0
- 6e3m/6e3m_af2_holo_protein.pdb +0 -0
- 6e3n/6e3n_af2_apo_protein.pdb +0 -0
- 6e3n/6e3n_af2_holo_ligand.sdf +43 -0
- 6e3n/6e3n_af2_holo_protein.pdb +0 -0
- 6e3o/6e3o_af2_apo_protein.pdb +0 -0
- 6e3o/6e3o_af2_holo_ligand.sdf +45 -0
- 6e3o/6e3o_af2_holo_protein.pdb +0 -0
- 6e3p/6e3p_af2_apo_protein.pdb +0 -0
- 6e3p/6e3p_af2_holo_ligand.sdf +53 -0
- 6e3p/6e3p_af2_holo_protein.pdb +0 -0
- 6e3z/6e3z_af2_apo_protein.pdb +0 -0
- 6e3z/6e3z_af2_holo_ligand.sdf +68 -0
- 6e3z/6e3z_af2_holo_protein.pdb +0 -0
- 6e4c/6e4c_af2_apo_protein.pdb +0 -0
- 6e4c/6e4c_af2_holo_ligand.sdf +56 -0
- 6e4c/6e4c_af2_holo_protein.pdb +0 -0
- 6e4v/6e4v_af2_apo_protein.pdb +0 -0
- 6e4v/6e4v_af2_holo_ligand.sdf +120 -0
- 6e4v/6e4v_af2_holo_protein.pdb +0 -0
6dz0/6dz0_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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6dz0/6dz0_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,57 @@
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| 1 |
+
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| 2 |
+
RDKit 3D
|
| 3 |
+
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| 4 |
+
24 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.2005 11.6483 3.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
12.9387 11.6484 3.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
11.5003 11.6656 3.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
11.2312 10.7159 2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
11.7366 11.3375 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
11.4537 10.4425 -0.7264 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
11.8962 8.7380 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
10.7177 7.8265 -0.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 13 |
+
9.7383 7.7812 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
9.6285 6.3358 -1.5980 N 0 0 1 0 0 4 0 0 0 0 0 0
|
| 15 |
+
9.1213 6.0746 -2.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
9.8888 6.4999 -4.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
9.6785 7.6067 -4.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
10.5526 7.6347 -6.0277 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
11.3645 6.5192 -5.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
12.4488 5.9808 -6.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
12.8182 6.6266 -7.8761 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
13.0199 4.8217 -6.3266 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
12.5864 4.1793 -5.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
11.5956 4.6136 -4.4158 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
10.9891 5.7723 -4.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
10.9769 5.7726 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
11.2081 6.3826 0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 28 |
+
10.4317 5.7168 1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
17 16 1 0
|
| 30 |
+
16 18 1 0
|
| 31 |
+
16 15 2 0
|
| 32 |
+
18 19 2 0
|
| 33 |
+
19 20 1 0
|
| 34 |
+
20 21 2 0
|
| 35 |
+
15 21 1 0
|
| 36 |
+
15 14 1 0
|
| 37 |
+
21 12 1 0
|
| 38 |
+
14 13 1 0
|
| 39 |
+
13 12 2 0
|
| 40 |
+
12 11 1 0
|
| 41 |
+
10 11 1 6
|
| 42 |
+
10 22 1 0
|
| 43 |
+
10 9 1 0
|
| 44 |
+
22 23 1 0
|
| 45 |
+
23 24 1 1
|
| 46 |
+
23 8 1 0
|
| 47 |
+
9 8 1 0
|
| 48 |
+
8 7 1 6
|
| 49 |
+
7 6 1 0
|
| 50 |
+
6 5 1 0
|
| 51 |
+
5 4 1 0
|
| 52 |
+
4 3 1 0
|
| 53 |
+
3 2 1 0
|
| 54 |
+
2 1 3 0
|
| 55 |
+
M CHG 1 10 1
|
| 56 |
+
M END
|
| 57 |
+
$$$$
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6dz0/6dz0_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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6dz2/6dz2_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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6dz2/6dz2_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,79 @@
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| 1 |
+
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| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
34 38 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
13.0105 6.5414 -8.0242 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
12.5888 5.9317 -6.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
13.1851 4.7999 -6.4340 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
12.7876 4.1825 -5.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
11.7670 4.7070 -4.5863 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
11.1694 5.8551 -4.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
10.1144 6.5785 -4.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
9.3043 6.2720 -3.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
9.8027 6.5768 -1.8431 N 0 0 2 0 0 4 0 0 0 0 0 0
|
| 14 |
+
10.0029 8.0072 -1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
10.7954 8.0203 -0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 16 |
+
11.8028 9.1617 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
11.0717 10.7646 -0.4585 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
10.0236 11.1041 0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
8.5884 10.7567 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
7.5671 11.2096 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
6.2838 10.4245 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
4.9891 10.8019 1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
4.1697 9.8017 1.4393 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
2.7352 9.5367 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
2.0815 9.7292 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.4443 8.9446 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.8482 9.1411 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.8716 10.1098 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.5031 10.8771 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.1030 10.7033 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
4.8777 8.7703 0.8293 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.2105 9.2003 0.8385 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
11.4737 6.6454 -0.2512 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 34 |
+
11.0268 5.8183 0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
11.0438 5.9160 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
9.8897 7.6476 -5.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
10.7853 7.5884 -6.2840 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
11.5609 6.4927 -6.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
29 30 1 1
|
| 40 |
+
29 31 1 0
|
| 41 |
+
29 11 1 0
|
| 42 |
+
31 9 1 0
|
| 43 |
+
9 8 1 6
|
| 44 |
+
9 10 1 0
|
| 45 |
+
8 7 1 0
|
| 46 |
+
7 6 1 0
|
| 47 |
+
7 32 2 0
|
| 48 |
+
6 5 1 0
|
| 49 |
+
6 34 2 0
|
| 50 |
+
5 4 2 0
|
| 51 |
+
4 3 1 0
|
| 52 |
+
3 2 2 0
|
| 53 |
+
2 1 1 0
|
| 54 |
+
2 34 1 0
|
| 55 |
+
34 33 1 0
|
| 56 |
+
33 32 1 0
|
| 57 |
+
10 11 1 0
|
| 58 |
+
11 12 1 6
|
| 59 |
+
12 13 1 0
|
| 60 |
+
13 14 1 0
|
| 61 |
+
14 15 1 0
|
| 62 |
+
15 16 1 0
|
| 63 |
+
16 17 1 0
|
| 64 |
+
17 28 1 0
|
| 65 |
+
17 18 2 0
|
| 66 |
+
28 27 2 0
|
| 67 |
+
27 19 1 0
|
| 68 |
+
19 18 1 0
|
| 69 |
+
19 20 1 0
|
| 70 |
+
20 21 1 0
|
| 71 |
+
21 22 2 0
|
| 72 |
+
21 26 1 0
|
| 73 |
+
22 23 1 0
|
| 74 |
+
23 24 2 0
|
| 75 |
+
24 25 1 0
|
| 76 |
+
25 26 2 0
|
| 77 |
+
M CHG 1 9 1
|
| 78 |
+
M END
|
| 79 |
+
$$$$
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6dz2/6dz2_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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6dz3/6dz3_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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6dz3/6dz3_af2_holo_ligand.sdf
ADDED
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@@ -0,0 +1,72 @@
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| 1 |
+
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| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
31 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.8881 9.7233 -2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.0079 9.8394 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.2763 9.1659 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
2.5681 9.4831 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
4.0002 9.7196 0.9506 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.7717 10.7369 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
6.1008 10.3122 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
7.3777 11.0691 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
8.4475 10.7439 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
9.8922 11.0746 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
10.9290 10.8538 -0.5068 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
11.7541 9.2858 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
10.7870 8.1081 -0.3871 C 0 0 1 0 0 0 0 0 0 0 0 0
|
| 18 |
+
9.9401 8.0390 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
9.7561 6.5915 -1.8560 N 0 0 1 0 0 4 0 0 0 0 0 0
|
| 20 |
+
9.2483 6.1691 -3.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
10.0254 6.5278 -4.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
9.7657 7.6189 -5.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
10.6321 7.5916 -6.2896 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
11.4477 6.5176 -6.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
12.5076 5.9909 -6.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
12.9185 6.5895 -8.0804 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
13.1444 4.8653 -6.4953 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
12.7408 4.2374 -5.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
11.7234 4.7279 -4.6197 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
11.0885 5.8613 -5.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
10.9840 5.9004 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
11.5253 6.7541 -0.3182 C 0 0 2 0 0 0 0 0 0 0 0 0
|
| 33 |
+
11.2953 6.0082 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
6.0766 9.0513 0.7435 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
4.7588 8.6332 0.5385 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
28 29 1 1
|
| 37 |
+
28 27 1 0
|
| 38 |
+
28 13 1 0
|
| 39 |
+
27 15 1 0
|
| 40 |
+
15 16 1 6
|
| 41 |
+
15 14 1 0
|
| 42 |
+
16 17 1 0
|
| 43 |
+
17 26 1 0
|
| 44 |
+
17 18 2 0
|
| 45 |
+
26 25 2 0
|
| 46 |
+
26 20 1 0
|
| 47 |
+
25 24 1 0
|
| 48 |
+
24 23 2 0
|
| 49 |
+
23 21 1 0
|
| 50 |
+
21 22 1 0
|
| 51 |
+
21 20 2 0
|
| 52 |
+
20 19 1 0
|
| 53 |
+
19 18 1 0
|
| 54 |
+
14 13 1 0
|
| 55 |
+
13 12 1 6
|
| 56 |
+
12 11 1 0
|
| 57 |
+
11 10 1 0
|
| 58 |
+
10 9 1 0
|
| 59 |
+
9 8 1 0
|
| 60 |
+
8 7 1 0
|
| 61 |
+
7 30 1 0
|
| 62 |
+
7 6 2 0
|
| 63 |
+
30 31 2 0
|
| 64 |
+
31 5 1 0
|
| 65 |
+
5 6 1 0
|
| 66 |
+
5 4 1 0
|
| 67 |
+
4 3 1 0
|
| 68 |
+
3 2 1 0
|
| 69 |
+
2 1 1 0
|
| 70 |
+
M CHG 1 15 1
|
| 71 |
+
M END
|
| 72 |
+
$$$$
|
6dz3/6dz3_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e13/6e13_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e13/6e13_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,49 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
21 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.8336 -5.2672 -1.5408 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
11.9032 -5.6091 -2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
12.0693 -4.5758 -3.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
10.9427 -4.9779 -4.9791 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
10.4014 -3.4293 -5.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
11.0688 -2.9874 -6.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
10.6945 -1.7859 -7.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
11.4618 -1.3135 -8.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
12.6783 -0.3922 -8.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
12.1688 0.6777 -7.5012 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
13.5512 0.2034 -9.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
13.1204 1.1191 -9.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
14.7419 -0.1869 -9.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
9.6468 -1.0368 -6.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
8.9780 -1.4926 -5.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
7.9079 -0.8129 -5.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
9.3472 -2.6804 -5.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
8.5993 -3.0570 -3.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
10.4341 -5.7380 -2.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
10.0657 -6.8683 -1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
9.6207 -4.7474 -2.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
9 11 1 0
|
| 27 |
+
11 13 1 0
|
| 28 |
+
11 12 2 0
|
| 29 |
+
8 9 1 0
|
| 30 |
+
9 10 1 0
|
| 31 |
+
7 8 1 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 14 2 0
|
| 34 |
+
5 6 2 0
|
| 35 |
+
5 17 1 0
|
| 36 |
+
4 5 1 0
|
| 37 |
+
3 2 1 0
|
| 38 |
+
3 4 1 0
|
| 39 |
+
2 19 1 0
|
| 40 |
+
2 1 1 0
|
| 41 |
+
19 20 2 0
|
| 42 |
+
19 21 1 0
|
| 43 |
+
17 15 2 0
|
| 44 |
+
17 18 1 0
|
| 45 |
+
15 14 1 0
|
| 46 |
+
15 16 1 0
|
| 47 |
+
M CHG 2 1 1 10 1
|
| 48 |
+
M END
|
| 49 |
+
$$$$
|
6e13/6e13_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3m/6e3m_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3m/6e3m_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,47 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
20 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
24.0038 -21.8271 -57.4790 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
24.5693 -22.8500 -57.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
24.3504 -23.9826 -57.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
25.4525 -22.7445 -58.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
25.0635 -22.1719 -60.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
25.9786 -22.1065 -61.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
27.2700 -22.6108 -61.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
27.6706 -23.1388 -59.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
28.9419 -23.6958 -59.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
29.0549 -24.8904 -59.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
30.2754 -25.5300 -58.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
30.4286 -26.6920 -58.2337 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
31.3503 -24.9739 -59.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
32.5213 -25.6256 -59.5593 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
31.2333 -23.7675 -60.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
32.2665 -23.1011 -61.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
32.1428 -21.9017 -61.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
33.3357 -23.6465 -61.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
30.0152 -23.1856 -60.3853 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
26.7398 -23.2430 -58.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
1 2 2 0
|
| 26 |
+
2 3 1 0
|
| 27 |
+
2 4 1 0
|
| 28 |
+
4 20 2 0
|
| 29 |
+
4 5 1 0
|
| 30 |
+
20 8 1 0
|
| 31 |
+
5 6 2 0
|
| 32 |
+
6 7 1 0
|
| 33 |
+
7 8 2 0
|
| 34 |
+
8 9 1 0
|
| 35 |
+
9 10 2 0
|
| 36 |
+
9 19 1 0
|
| 37 |
+
10 11 1 0
|
| 38 |
+
19 15 2 0
|
| 39 |
+
15 16 1 0
|
| 40 |
+
15 13 1 0
|
| 41 |
+
16 17 2 0
|
| 42 |
+
16 18 1 0
|
| 43 |
+
13 14 1 0
|
| 44 |
+
13 11 2 0
|
| 45 |
+
11 12 1 0
|
| 46 |
+
M END
|
| 47 |
+
$$$$
|
6e3m/6e3m_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3n/6e3n_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3n/6e3n_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,43 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
18 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
29.5735 -22.7167 -55.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
28.6155 -22.1422 -56.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
27.6711 -21.3012 -55.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
26.6667 -20.6886 -56.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
26.6109 -20.9165 -57.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
27.5673 -21.7484 -58.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
28.5656 -22.3672 -57.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
29.4910 -23.2037 -58.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
29.4745 -24.5795 -57.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
30.3897 -25.4407 -58.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
30.3197 -26.6438 -58.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
31.3431 -24.8934 -59.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
32.2557 -25.7365 -59.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
31.3765 -23.5047 -59.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
32.2925 -22.9020 -60.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
33.0588 -23.6142 -61.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
32.3682 -21.6463 -60.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
30.4315 -22.6695 -58.9989 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
16 15 2 0
|
| 24 |
+
15 17 1 0
|
| 25 |
+
15 14 1 0
|
| 26 |
+
14 18 2 0
|
| 27 |
+
14 12 1 0
|
| 28 |
+
18 8 1 0
|
| 29 |
+
12 13 1 0
|
| 30 |
+
12 10 1 0
|
| 31 |
+
10 11 2 0
|
| 32 |
+
10 9 1 0
|
| 33 |
+
9 8 2 0
|
| 34 |
+
8 7 1 0
|
| 35 |
+
7 6 1 0
|
| 36 |
+
7 2 2 0
|
| 37 |
+
6 5 2 0
|
| 38 |
+
5 4 1 0
|
| 39 |
+
4 3 2 0
|
| 40 |
+
3 2 1 0
|
| 41 |
+
2 1 1 0
|
| 42 |
+
M END
|
| 43 |
+
$$$$
|
6e3n/6e3n_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3o/6e3o_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3o/6e3o_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
19 20 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
30.0255 -22.5086 -55.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
28.4861 -22.6387 -55.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
27.8813 -21.9805 -56.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
26.8488 -21.0848 -56.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
26.1691 -20.3919 -57.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
26.5046 -20.5950 -58.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
27.5220 -21.4924 -59.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
28.1996 -22.1941 -58.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
29.1855 -23.0851 -58.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
29.1130 -24.4394 -58.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
30.1008 -25.3350 -58.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
30.0066 -26.5225 -58.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
31.1644 -24.8337 -59.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
32.1524 -25.6987 -59.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
31.2314 -23.4717 -59.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
32.2508 -22.9053 -60.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
33.0864 -23.6511 -60.9303 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
32.3141 -21.6522 -60.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
30.2259 -22.6099 -59.2136 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
17 16 2 0
|
| 25 |
+
16 18 1 0
|
| 26 |
+
16 15 1 0
|
| 27 |
+
15 19 2 0
|
| 28 |
+
15 13 1 0
|
| 29 |
+
19 9 1 0
|
| 30 |
+
13 14 1 0
|
| 31 |
+
13 11 1 0
|
| 32 |
+
11 12 2 0
|
| 33 |
+
11 10 1 0
|
| 34 |
+
10 9 2 0
|
| 35 |
+
9 8 1 0
|
| 36 |
+
8 7 1 0
|
| 37 |
+
8 3 2 0
|
| 38 |
+
7 6 2 0
|
| 39 |
+
6 5 1 0
|
| 40 |
+
5 4 2 0
|
| 41 |
+
4 3 1 0
|
| 42 |
+
3 2 1 0
|
| 43 |
+
2 1 1 0
|
| 44 |
+
M END
|
| 45 |
+
$$$$
|
6e3o/6e3o_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3p/6e3p_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3p/6e3p_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,53 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
22 24 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
33.0441 -23.4602 -60.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
31.9775 -22.8657 -60.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
31.8911 -21.6365 -60.7912 O 0 0 0 0 0 1 0 0 0 0 0 0
|
| 8 |
+
30.9532 -23.5437 -59.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
29.7399 -22.8603 -59.6554 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
28.6820 -23.4664 -58.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
27.4529 -22.8054 -58.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
27.1075 -21.5885 -59.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
25.8622 -21.0014 -59.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
24.9378 -21.5937 -58.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
25.2514 -22.8095 -57.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
24.4183 -23.4599 -56.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
24.6687 -24.6379 -56.1053 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
23.6988 -24.9471 -55.3689 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
22.8152 -24.0424 -55.4475 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
23.2216 -23.0725 -56.2780 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
26.5046 -23.3778 -57.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
28.8776 -24.7659 -58.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
30.0598 -25.4722 -58.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
30.1318 -26.6119 -58.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
31.1014 -24.8636 -59.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
32.2823 -25.5675 -59.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
3 2 1 0
|
| 28 |
+
2 1 2 0
|
| 29 |
+
2 4 1 0
|
| 30 |
+
4 5 2 0
|
| 31 |
+
4 21 1 0
|
| 32 |
+
5 6 1 0
|
| 33 |
+
21 22 1 0
|
| 34 |
+
21 19 1 0
|
| 35 |
+
19 20 2 0
|
| 36 |
+
19 18 1 0
|
| 37 |
+
18 6 2 0
|
| 38 |
+
6 7 1 0
|
| 39 |
+
7 17 1 0
|
| 40 |
+
7 8 2 0
|
| 41 |
+
17 11 2 0
|
| 42 |
+
8 9 1 0
|
| 43 |
+
9 10 2 0
|
| 44 |
+
10 11 1 0
|
| 45 |
+
11 12 1 0
|
| 46 |
+
12 13 2 0
|
| 47 |
+
12 16 1 0
|
| 48 |
+
13 14 1 0
|
| 49 |
+
14 15 2 0
|
| 50 |
+
15 16 1 0
|
| 51 |
+
M CHG 1 3 -1
|
| 52 |
+
M END
|
| 53 |
+
$$$$
|
6e3p/6e3p_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3z/6e3z_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e3z/6e3z_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
30 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.3415 -3.5676 -4.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.9154 -3.7270 -4.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-0.0370 -4.1861 -5.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.3643 -3.7782 -5.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-2.2827 -4.1606 -6.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-3.5815 -3.7014 -6.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-4.6632 -4.1542 -6.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-4.6877 -4.9663 -7.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-5.8935 -3.4633 -6.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-5.7344 -2.1385 -6.2873 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-6.8569 -1.4613 -5.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-8.1130 -2.0400 -5.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-9.4972 -1.1056 -5.3748 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-8.2449 -3.4007 -6.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-7.1117 -4.1295 -6.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-7.3234 -5.8151 -6.6943 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.9020 -4.9611 -7.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.5743 -5.3796 -7.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.3393 -4.9955 -6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.5957 -5.4278 -6.6674 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
0.4628 -2.3789 -3.8829 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-0.2274 -2.1357 -2.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-0.6256 -0.9375 -2.3657 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.6043 -3.2629 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.4312 -4.5272 -2.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
0.8653 -4.6520 -3.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.0495 -6.1243 -3.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
1.1600 -6.8059 -2.2371 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
0.0155 -6.6440 -4.1092 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
2.1625 -6.3527 -4.1277 F 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2 1 1 0
|
| 36 |
+
26 27 1 0
|
| 37 |
+
27 28 1 0
|
| 38 |
+
27 29 1 0
|
| 39 |
+
27 30 1 0
|
| 40 |
+
3 4 2 0
|
| 41 |
+
2 3 1 0
|
| 42 |
+
3 19 1 0
|
| 43 |
+
4 5 1 0
|
| 44 |
+
5 17 2 0
|
| 45 |
+
5 6 1 0
|
| 46 |
+
7 9 1 0
|
| 47 |
+
6 7 1 0
|
| 48 |
+
7 8 2 0
|
| 49 |
+
2 26 1 0
|
| 50 |
+
21 2 1 0
|
| 51 |
+
9 15 1 0
|
| 52 |
+
9 10 2 0
|
| 53 |
+
11 12 2 0
|
| 54 |
+
10 11 1 0
|
| 55 |
+
14 12 1 0
|
| 56 |
+
12 13 1 0
|
| 57 |
+
15 14 2 0
|
| 58 |
+
15 16 1 0
|
| 59 |
+
18 17 1 0
|
| 60 |
+
19 18 2 0
|
| 61 |
+
19 20 1 0
|
| 62 |
+
22 24 1 0
|
| 63 |
+
22 21 1 0
|
| 64 |
+
22 23 2 0
|
| 65 |
+
24 25 1 0
|
| 66 |
+
26 25 1 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
6e3z/6e3z_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e4c/6e4c_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e4c/6e4c_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,56 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
24 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
29.5389 -23.1917 -54.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
28.5532 -22.4718 -55.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
27.5935 -21.7734 -54.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
26.5887 -21.0115 -55.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
25.6600 -20.3696 -54.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
24.9076 -19.3117 -55.0760 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
24.0018 -19.0712 -53.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
24.3499 -20.0289 -52.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
23.8646 -20.1983 -51.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
25.3047 -20.8010 -53.4894 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
26.5671 -21.0053 -56.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
27.5253 -21.7219 -57.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
28.5342 -22.4507 -57.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
29.4508 -23.2475 -57.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
29.4007 -24.6291 -57.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
30.2199 -25.5526 -58.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
30.1391 -26.7598 -57.8895 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
31.1032 -25.0513 -59.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
31.9276 -25.8696 -59.7825 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
31.1328 -23.7030 -59.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
31.9431 -23.1284 -60.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
31.6837 -21.9554 -60.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
32.8054 -23.7500 -61.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
30.3092 -22.8070 -58.7355 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
23 21 1 0
|
| 30 |
+
21 22 2 0
|
| 31 |
+
21 20 1 0
|
| 32 |
+
20 24 2 0
|
| 33 |
+
20 18 1 0
|
| 34 |
+
24 14 1 0
|
| 35 |
+
18 19 1 0
|
| 36 |
+
18 16 1 0
|
| 37 |
+
16 17 2 0
|
| 38 |
+
16 15 1 0
|
| 39 |
+
15 14 2 0
|
| 40 |
+
14 13 1 0
|
| 41 |
+
13 2 2 0
|
| 42 |
+
13 12 1 0
|
| 43 |
+
2 1 1 0
|
| 44 |
+
2 3 1 0
|
| 45 |
+
3 4 2 0
|
| 46 |
+
12 11 2 0
|
| 47 |
+
11 4 1 0
|
| 48 |
+
4 5 1 0
|
| 49 |
+
5 6 2 0
|
| 50 |
+
5 10 1 0
|
| 51 |
+
6 7 1 0
|
| 52 |
+
7 8 1 0
|
| 53 |
+
8 9 2 0
|
| 54 |
+
8 10 1 0
|
| 55 |
+
M END
|
| 56 |
+
$$$$
|
6e4c/6e4c_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e4v/6e4v_af2_apo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6e4v/6e4v_af2_holo_ligand.sdf
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
54 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.0054 3.2195 -22.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.2219 4.0222 -22.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
2.0973 4.0794 -22.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
1.2809 4.6067 -20.8967 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
2.1066 5.7402 -20.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.4384 6.5558 -19.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
0.0345 6.8401 -19.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.6990 7.5950 -18.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
0.0455 8.5499 -17.9712 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
0.4781 8.3624 -16.7465 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.0062 7.2277 -15.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
0.7437 6.1763 -15.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.1309 6.1361 -16.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.2499 5.0294 -14.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.7565 4.1325 -15.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.5107 4.0173 -16.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1.4144 9.4083 -16.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1.6199 10.9262 -17.5808 Fe 0 0 0 0 0 6 0 0 0 0 0 0
|
| 23 |
+
3.2481 10.2504 -17.5969 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
3.8846 10.2094 -18.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.5238 11.2082 -19.6267 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
3.9805 11.6980 -20.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.1846 13.2229 -20.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
2.9363 13.9641 -21.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.9517 15.4933 -21.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.7676 16.0564 -20.2075 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.3300 16.6427 -19.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
4.0642 17.0540 -18.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
1.8792 16.7481 -18.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
1.5014 15.7790 -17.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
0.0893 15.2702 -17.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-0.1216 14.3868 -16.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
0.6392 13.1891 -16.4006 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
1.5897 12.9382 -15.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
1.8488 13.9488 -14.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
2.9284 14.0064 -13.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
4.0202 13.0097 -13.7306 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
3.0827 15.0735 -12.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
3.3566 14.3238 -11.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
2.1155 13.9267 -10.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
2.2347 11.7101 -15.9382 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
0.4689 12.2934 -17.2564 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
1.1266 16.5147 -20.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
1.5799 15.9769 -21.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
0.9083 15.8997 -22.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
2.5862 11.7127 -19.0425 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
4.7341 9.2082 -19.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
5.7233 8.5862 -18.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
6.4240 7.6025 -19.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
5.8131 6.1912 -19.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
4.6625 6.0696 -20.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
3.4890 5.3263 -20.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
3.6766 4.3018 -19.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
0.3435 9.7407 -18.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
29 27 1 0
|
| 60 |
+
27 28 2 0
|
| 61 |
+
27 26 1 0
|
| 62 |
+
30 29 1 0
|
| 63 |
+
29 43 1 0
|
| 64 |
+
31 30 1 0
|
| 65 |
+
32 31 1 0
|
| 66 |
+
33 32 1 0
|
| 67 |
+
34 33 2 0
|
| 68 |
+
33 42 1 0
|
| 69 |
+
34 41 1 0
|
| 70 |
+
35 34 1 0
|
| 71 |
+
43 44 1 0
|
| 72 |
+
44 25 1 0
|
| 73 |
+
44 45 2 0
|
| 74 |
+
25 24 1 0
|
| 75 |
+
26 25 1 0
|
| 76 |
+
24 23 1 0
|
| 77 |
+
23 22 1 0
|
| 78 |
+
22 21 1 0
|
| 79 |
+
36 37 1 0
|
| 80 |
+
36 38 1 0
|
| 81 |
+
36 35 2 0
|
| 82 |
+
38 39 1 0
|
| 83 |
+
39 40 1 0
|
| 84 |
+
21 20 2 0
|
| 85 |
+
21 46 1 0
|
| 86 |
+
20 47 1 0
|
| 87 |
+
20 19 1 0
|
| 88 |
+
47 48 2 0
|
| 89 |
+
48 49 1 0
|
| 90 |
+
49 50 1 0
|
| 91 |
+
50 51 1 0
|
| 92 |
+
51 52 1 0
|
| 93 |
+
52 5 1 0
|
| 94 |
+
52 53 2 0
|
| 95 |
+
5 6 1 0
|
| 96 |
+
5 4 1 0
|
| 97 |
+
6 7 1 0
|
| 98 |
+
7 8 1 0
|
| 99 |
+
8 9 1 0
|
| 100 |
+
9 10 2 0
|
| 101 |
+
9 54 1 0
|
| 102 |
+
10 11 1 0
|
| 103 |
+
10 17 1 0
|
| 104 |
+
11 12 2 0
|
| 105 |
+
12 14 1 0
|
| 106 |
+
12 13 1 0
|
| 107 |
+
14 15 1 0
|
| 108 |
+
15 16 1 0
|
| 109 |
+
4 2 1 0
|
| 110 |
+
2 3 2 0
|
| 111 |
+
2 1 1 0
|
| 112 |
+
42 18 1 0
|
| 113 |
+
18 41 1 0
|
| 114 |
+
18 46 1 0
|
| 115 |
+
18 19 1 0
|
| 116 |
+
18 54 1 0
|
| 117 |
+
18 17 1 0
|
| 118 |
+
M CHG 3 9 1 21 1 33 1
|
| 119 |
+
M END
|
| 120 |
+
$$$$
|
6e4v/6e4v_af2_holo_protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|