Receptor
PDB id Resolution Class Description Source Keywords
3S43 1.26 Å EC: 3.4.23.16 HIV-1 PROTEASE TRIPLE MUTANTS V32I, I47V, V82I WITH ANTIVIRA AMPRENAVIR HUMAN IMMUNODEFICIENCY VIRUS 1 AMPRENAVIR HIV/AIDS DRUG RESISTANCE ASPARTIC PROTEASE MORECOGNITION HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRITICAL DIFFERENCES IN HIV-1 AND HIV-2 PROTEASE SP FOR CLINICAL INHIBITORS. PROTEIN SCI. V. 21 339 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
478 A:401;
Valid;
none;
Ki = 2.53 nM
505.627 C25 H35 N3 O6 S CC(C)...
GOL A:532;
B:531;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IOD A:502;
A:504;
A:508;
A:510;
A:514;
A:515;
A:516;
A:518;
B:501;
B:503;
B:505;
B:506;
B:507;
B:511;
B:512;
B:513;
B:517;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3S43 1.26 Å EC: 3.4.23.16 HIV-1 PROTEASE TRIPLE MUTANTS V32I, I47V, V82I WITH ANTIVIRA AMPRENAVIR HUMAN IMMUNODEFICIENCY VIRUS 1 AMPRENAVIR HIV/AIDS DRUG RESISTANCE ASPARTIC PROTEASE MORECOGNITION HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRITICAL DIFFERENCES IN HIV-1 AND HIV-2 PROTEASE SP FOR CLINICAL INHIBITORS. PROTEIN SCI. V. 21 339 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 478; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 478 1 1
2 G55 0.737374 0.882353
3 017 0.679612 0.963855
4 C7J 0.663462 0.908046
5 4UX 0.657143 0.918605
6 G10 0.64486 0.908046
7 C7L 0.638889 0.941176
8 G05 0.627451 0.894118
9 GRL 0.613208 0.915663
10 G89 0.601852 0.904762
11 K13 0.590909 0.929412
12 G08 0.587156 0.928571
13 HWY 0.584071 0.815217
14 A60 0.581818 0.905882
15 J0S 0.576577 0.83908
16 DJR 0.572727 0.905882
17 0JV 0.570175 0.894118
18 52U 0.568807 0.883721
19 G04 0.568807 0.883721
20 8FM 0.561404 0.862069
21 NJA 0.558559 0.927711
22 4UY 0.558559 0.885057
23 NJ4 0.558559 0.927711
24 G07 0.558559 0.927711
25 NJM 0.558559 0.916667
26 5B7 0.557522 0.895349
27 52W 0.557522 0.905882
28 5B5 0.556522 0.875
29 B4R 0.554545 0.863636
30 BVR 0.553571 0.895349
31 Q1D 0.547826 0.842697
32 G52 0.547009 0.905882
33 NG4 0.54386 0.916667
34 NF7 0.54386 0.916667
35 53F 0.53913 0.941176
36 T1R 0.538462 0.872093
37 G79 0.516667 0.883721
38 NFJ 0.491525 0.870588
39 NEJ 0.491525 0.894118
40 NE7 0.491525 0.894118
41 K2A 0.491525 0.883721
42 NF4 0.491525 0.870588
43 NJG 0.487603 0.883721
44 NJ7 0.487603 0.883721
45 065 0.487603 0.895349
46 F53 0.483051 0.860465
47 G53 0.48062 0.875
48 NJJ 0.479339 0.860465
49 NJ1 0.479339 0.860465
50 52Z 0.470085 0.905882
51 M73 0.464286 0.833333
52 031 0.464 0.808989
53 QFI 0.46281 0.846154
54 MUI 0.46281 0.824176
55 FQ4 0.453782 0.844444
56 M86 0.453782 0.768421
57 7O7 0.452555 0.857143
58 MZ9 0.445455 0.788235
59 MUT 0.444444 0.824176
60 MK5 0.444444 0.786517
61 GA5 0.44186 0.813953
62 GA8 0.438462 0.806818
63 P3V 0.438017 0.941176
64 D78 0.4375 0.797872
65 0TQ 0.437037 0.829787
66 FQ1 0.434426 0.844444
67 G61 0.431034 0.821429
68 G64 0.429688 0.76087
69 KGQ 0.429688 0.855556
70 G43 0.428571 0.846154
71 T2R 0.42446 0.875
72 74T 0.414966 0.849462
Similar Ligands (3D)
Ligand no: 1; Ligand: 478; Similar ligands found: 11
No: Ligand Similarity coefficient
1 MZ8 0.9167
2 MZ6 0.9121
3 MZ2 0.8963
4 MZ3 0.8881
5 9Y9 0.8698
6 6KK 0.8687
7 190 0.8677
8 MUU 0.8668
9 MZ5 0.8586
10 MUV 0.8579
11 MZ4 0.8552
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3S43; Ligand: 478; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3s43.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3WSJ MK1 20.202
2 3WSJ MK1 20.202
3 1BAI 0Q4 49.4949
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