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 20 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
2 3OUD - ARG VAL LEU PHE GLU ALA MET n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
2 3OUD - ARG VAL LEU PHE GLU ALA MET n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 478; Similar ligands found: 41
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 G08 0.587156 0.928571
12 DJR 0.572727 0.905882
13 0JV 0.570175 0.894118
14 G04 0.568807 0.883721
15 52U 0.568807 0.883721
16 8FM 0.561404 0.862069
17 G07 0.558559 0.927711
18 4UY 0.558559 0.885057
19 52W 0.557522 0.905882
20 5B7 0.557522 0.895349
21 5B5 0.556522 0.875
22 G52 0.547009 0.905882
23 53F 0.53913 0.941176
24 G79 0.516667 0.883721
25 065 0.487603 0.895349
26 52Z 0.470085 0.905882
27 M73 0.464286 0.833333
28 031 0.464 0.808989
29 QFI 0.46281 0.846154
30 MUI 0.46281 0.824176
31 M86 0.453782 0.768421
32 MZ9 0.445455 0.788235
33 MK5 0.444444 0.786517
34 MUT 0.444444 0.824176
35 D78 0.4375 0.797872
36 0TQ 0.437037 0.829787
37 G61 0.431034 0.821429
38 G64 0.429688 0.76087
39 KGQ 0.429688 0.855556
40 G43 0.428571 0.846154
41 74T 0.414966 0.849462
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3S43; Ligand: 478; Similar sites found: 95
This union binding pocket(no: 1) in the query (biounit: 3s43.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ULE GLA GAL NAG 0.007861 0.44562 None
2 2CBO TH2 0.01185 0.43513 None
3 1UNQ 4IP 0.01287 0.42988 None
4 1JQY A32 0.01857 0.42059 None
5 5W3X ACO 0.02682 0.41439 None
6 4QM9 CYS 0.02357 0.41304 None
7 1DRJ RIP 0.03052 0.41153 None
8 2J1E NDG GAL 0.02377 0.4112 None
9 4FHT DHB 0.02886 0.41078 None
10 4L8F MTX 0.02575 0.41038 None
11 1FHX 4IP 0.03274 0.40742 None
12 1ZTH ADP 0.02466 0.40601 None
13 5D3X 4IP 0.02472 0.40567 None
14 4TR1 GSH 0.03961 0.40563 None
15 5N53 8NB 0.03832 0.40553 None
16 4RDN 6MD 0.03982 0.40432 None
17 4GGZ BTN 0.02316 0.40372 None
18 5TDC NMM ILE PHE SER 0.04263 0.40149 None
19 3WG3 A2G GAL NAG FUC 0.04845 0.40075 None
20 5IDB BMA 0.02906 0.40029 2.0202
21 5IDB MAN 0.02906 0.40029 2.0202
22 2O1C PPV 0.008404 0.44131 3.0303
23 1Q11 TYE 0.009297 0.43657 3.0303
24 3SRV S19 0.007002 0.42152 3.0303
25 1A78 TDG 0.02124 0.41761 3.0303
26 2WW4 ADP 0.0176 0.40963 3.0303
27 4CZ1 VNJ 0.01186 0.40872 3.0303
28 2I74 MAN MAN MAN MAN 0.007626 0.44279 4.0404
29 3T2W BTN 0.0162 0.41526 4.0404
30 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.000004723 0.47255 5.05051
31 2R09 4IP 0.01777 0.41727 5.05051
32 4H4D 10E 0.01076 0.41636 5.05051
33 2RIO ADP 0.01186 0.41074 5.05051
34 1QRP HH0 0.000003736 0.52801 6.06061
35 4ZL4 4PK 0.00001396 0.47833 6.06061
36 1J71 THR ILE THR SER 0.006033 0.44853 6.06061
37 1IZE IVA VAL VAL STA ALA STA 0.0002504 0.42501 6.06061
38 1II5 GLU 0.02801 0.41321 6.06061
39 4PU6 ASP 0.03105 0.40865 6.06061
40 1ZOY UQ1 0.03159 0.40601 6.06061
41 2HZL PYR 0.03919 0.40428 6.06061
42 3O9L LPN 0.003063 0.41508 7.07071
43 4O48 ASP 0.03451 0.40692 7.07071
44 3EW2 BTN 0.02496 0.40573 7.07071
45 5EYW PGA 0.0302 0.40528 7.07071
46 1WKR IVA VAL VAL STA ALA STA 0.000004856 0.53897 8.08081
47 1CZI PRO PHI SMC NOR 0.000003915 0.48089 8.08081
48 4D4U FUC GAL NAG 0.01049 0.43482 8.08081
49 3WVR AMP 0.01712 0.40661 8.08081
50 4GKY MAN 0.04351 0.40613 8.08081
51 2YOO K2B 0.01304 0.40224 8.08081
52 3ZKN WZV 0.0003515 0.51179 9.09091
53 1LYB IVA VAL VAL STA ALA STA 0.00001083 0.50053 9.09091
54 3ZKI WZV 0.0007334 0.46294 9.09091
55 3ZLQ 6T9 0.001778 0.43744 9.09091
56 5EVY SAL 0.01992 0.4201 9.09091
57 1ITU CIL 0.02243 0.41202 9.09091
58 1OGX EQU 0.01382 0.41111 9.09091
59 1VL1 CIT 0.03599 0.40566 9.09091
60 2QZX IVA VAL VAL STA ALA STA 0.00001695 0.51596 10.101
61 4ER2 IVA VAL VAL STA ALA STA 0.0001063 0.47181 10.101
62 3QVI K95 0.001355 0.46443 10.101
63 3P3N AKG 0.01557 0.42479 10.101
64 2XUM OGA 0.01625 0.42368 10.101
65 1H2M OGA 0.02386 0.41344 10.101
66 3K4Z CBI 0.02967 0.41036 11.1111
67 3EMY IVA VAL VAL STA ALA STA 0.0000206 0.52834 12.1212
68 5VE5 GSH 0.01506 0.41687 12.1212
69 1W0O SIA 0.03388 0.40625 12.1212
70 4UP4 NDG 0.04 0.40541 12.1212
71 3FV3 IVA VAL VAL STA ALA STA 0.000008896 0.49006 13.1313
72 1BXO PP7 0.00008102 0.44168 13.1313
73 1TRD PGH 0.02165 0.40517 13.1313
74 1FQ5 0GM 0.00001529 0.48581 14.1414
75 4CKU P2F 0.00003127 0.45578 14.1414
76 1JJ7 ADP 0.01377 0.42152 14.1414
77 2BJU IH4 0.001878 0.41382 14.1414
78 1QH8 HCA 0.0482 0.40105 14.1414
79 2X0K PPV 0.01681 0.42358 15.1515
80 1ZAP A70 0.00002797 0.48062 16.1616
81 1M2X MCO 0.03541 0.40288 17.1717
82 1VBO MAN MAN MAN 0.03068 0.40106 17.1717
83 2B6N ALA PRO THR 0.007602 0.42877 18.1818
84 3VSV XYP 0.03798 0.40007 18.1818
85 3WSJ MK1 0.000000000009421 0.70185 20.202
86 2IYF UDP 0.01212 0.41029 20.202
87 4GID 0GH 0.00004093 0.53071 24.2424
88 2VOH CIT 0.005391 0.44624 24.2424
89 4W9N TCL 0.01904 0.42001 24.2424
90 2QEH SRO 0.02515 0.40942 25.2525
91 1UGY GLA GLC 0.0233 0.41019 30
92 5AIG VPR 0.01894 0.41584 30.303
93 3UKR CKH 0.0312 0.4008 44.4444
94 1BAI 0Q4 0.0000000000001907 0.78178 49.4949
95 3SM2 478 0.000000000008381 0.64293 49.4949
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