Receptor
PDB id Resolution Class Description Source Keywords
4M8X 2.05 Å EC: 3.4.23.16 GS-8374, A NOVEL PHOSPHONATE-CONTAINING INHIBITOR OF HIV-1 P EFFECTIVELY INHIBITS HIV PR MUTANTS WITH AMINO ACID INSERTI HUMAN IMMUNODEFICIENCY VIRUS 1 HIV PROTEASE ASPARTIC PROTEASE GS8374 HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: GS-8374, A PROTOTYPE PHOSPHONATE-CONTAINING INHIBIT HIV-1 PROTEASE, EFFECTIVELY INHIBITS PROTEASE MUTAN AMINO ACID INSERTIONS. J.VIROL. V. 88 3586 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
KGQ B:102;
B:101;
Valid;
Valid;
none;
none;
Ki = 0.063 nM
728.787 C33 H49 N2 O12 P S CCOP(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M8X 2.05 Å EC: 3.4.23.16 GS-8374, A NOVEL PHOSPHONATE-CONTAINING INHIBITOR OF HIV-1 P EFFECTIVELY INHIBITS HIV PR MUTANTS WITH AMINO ACID INSERTI HUMAN IMMUNODEFICIENCY VIRUS 1 HIV PROTEASE ASPARTIC PROTEASE GS8374 HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: GS-8374, A PROTOTYPE PHOSPHONATE-CONTAINING INHIBIT HIV-1 PROTEASE, EFFECTIVELY INHIBITS PROTEASE MUTAN AMINO ACID INSERTIONS. J.VIROL. V. 88 3586 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4M8X Ki = 0.063 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
2 2RKG Ki = 8.2 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
3 4M8Y Ki = 0.11 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
4 2RKF Ki = 0.83 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4M8X Ki = 0.063 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
2 2RKG Ki = 8.2 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4M8X Ki = 0.063 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
2 2RKG Ki = 8.2 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KGQ; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 KGQ 1 1
2 QFI 0.866667 0.966292
3 DJR 0.761468 0.942529
4 G43 0.715517 0.88172
5 FQ4 0.669565 0.860215
6 017 0.655172 0.888889
7 NJM 0.655172 0.909091
8 52U 0.652174 0.898876
9 G07 0.641026 0.91954
10 G08 0.641026 0.898876
11 NJA 0.641026 0.91954
12 NJ4 0.641026 0.91954
13 6KK 0.638655 0.920455
14 BVR 0.635593 0.888889
15 NG4 0.625 0.909091
16 NF7 0.625 0.909091
17 FQ1 0.616667 0.860215
18 385 0.595588 0.891304
19 52Z 0.591667 0.920455
20 G52 0.587302 0.942529
21 065 0.579365 0.931818
22 K13 0.577236 0.879121
23 K2A 0.572581 0.898876
24 A60 0.569106 0.857143
25 G53 0.567164 0.89011
26 F53 0.564516 0.876405
27 6KR 0.563492 0.9
28 NF4 0.56 0.886364
29 NEJ 0.56 0.909091
30 NFJ 0.56 0.886364
31 NE7 0.56 0.909091
32 G04 0.557377 0.920455
33 NJ7 0.554688 0.898876
34 NJG 0.554688 0.898876
35 4UY 0.548387 0.9
36 5B7 0.547619 0.910112
37 NJJ 0.546875 0.876405
38 NJ1 0.546875 0.876405
39 B4R 0.544715 0.83871
40 53F 0.543307 0.89011
41 52W 0.535433 0.920455
42 G79 0.534351 0.920455
43 0TQ 0.532374 0.826531
44 5B5 0.523077 0.89011
45 6KQ 0.522727 0.897727
46 G05 0.504065 0.909091
47 8FM 0.503817 0.898876
48 T1R 0.496241 0.909091
49 G89 0.488372 0.91954
50 G55 0.48062 0.897727
51 74T 0.474026 0.808081
52 C7L 0.473684 0.89011
53 4UX 0.473282 0.869565
54 0JV 0.466667 0.88764
55 C7J 0.465649 0.840426
56 J0S 0.458647 0.876405
57 HWY 0.445255 0.831579
58 P3V 0.440298 0.89011
59 G10 0.433824 0.840426
60 478 0.429688 0.855556
61 GRL 0.428571 0.886364
62 Q1D 0.427536 0.83871
63 G61 0.423077 0.797753
64 OQV 0.410448 0.630435
Similar Ligands (3D)
Ligand no: 1; Ligand: KGQ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M8X; Ligand: KGQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4m8x.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4M8X; Ligand: KGQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4m8x.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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