Receptor
PDB id Resolution Class Description Source Keywords
2FXD 1.6 Å EC: 3.4.23.16 X-RAY CRYSTAL STRUCTURE OF HIV-1 PROTEASE IRM MUTANT COMPLEXED WITH ATAZANAVIR (BMS-232632) HUMAN IMMUNODEFICIENCY VIRUS 1 HUMAN IMMUNODEFICIENCY VIRUS (HIV) HIV-1 PROTEASE REYATAZATAZANAVIR BMS-232632 HYDROLASE
Ref.: X-RAY CRYSTAL STRUCTURES OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE MUTANTS COMPLEXED WITH ATAZANAVIR. J.VIROL. V. 81 9525 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:101;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
DR7 A:102;
Valid;
none;
ic50 = 12 nM
704.855 C38 H52 N6 O7 CC(C)...
SO4 A:100;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FXD 1.6 Å EC: 3.4.23.16 X-RAY CRYSTAL STRUCTURE OF HIV-1 PROTEASE IRM MUTANT COMPLEXED WITH ATAZANAVIR (BMS-232632) HUMAN IMMUNODEFICIENCY VIRUS 1 HUMAN IMMUNODEFICIENCY VIRUS (HIV) HIV-1 PROTEASE REYATAZATAZANAVIR BMS-232632 HYDROLASE
Ref.: X-RAY CRYSTAL STRUCTURES OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE MUTANTS COMPLEXED WITH ATAZANAVIR. J.VIROL. V. 81 9525 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2FXD ic50 = 12 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2FXD ic50 = 12 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2FXD ic50 = 12 nM DR7 C38 H52 N6 O7 CC(C)(C)[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DR7; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 DR7 1 1
2 GGW 0.640777 0.84127
3 5AH 0.527132 0.847222
4 2AH 0.51145 0.847222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FXD; Ligand: DR7; Similar sites found: 99
This union binding pocket(no: 1) in the query (biounit: 2fxd.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CBO TH2 0.008993 0.43943 None
2 5TDC NMM ILE PHE SER 0.01549 0.42727 None
3 4GNC ASO 0.01719 0.42527 None
4 4GGZ BTN 0.009003 0.424 None
5 5D3X 4IP 0.01859 0.41733 None
6 3WG3 A2G GAL NAG FUC 0.02438 0.4168 None
7 4TR1 GSH 0.02765 0.4151 None
8 3SJ0 DXC 0.02694 0.41361 None
9 5W3X ACO 0.03439 0.40799 None
10 4L8F MTX 0.03643 0.40604 None
11 4RDN 6MD 0.0421 0.4029 None
12 4Z28 BTN 0.029 0.40242 None
13 4WG0 CHD 0.03966 0.40094 None
14 5W3Y ACO 0.04171 0.40043 None
15 5N0F 7K2 0.04493 0.4002 None
16 1ZTH ADP 0.01064 0.42449 2.0202
17 2B9J ADP 0.01208 0.41036 2.0202
18 4LZB URA 0.03307 0.40885 2.0202
19 1TL2 NDG 0.03717 0.40446 2.0202
20 1ZP9 ATP 0.01918 0.40423 2.0202
21 4WOE ADP 0.0412 0.4037 2.0202
22 2B9I ADP 0.01512 0.40247 2.0202
23 2B9F ADP 0.01517 0.40239 2.0202
24 4CZ1 VNJ 0.01296 0.4293 3.0303
25 1A78 TDG 0.02115 0.41906 3.0303
26 1NCE UMP 0.02131 0.40551 3.0303
27 1V2F HCI 0.03458 0.4022 3.0303
28 3A76 SPD 0.009536 0.43768 4.0404
29 4FL3 ANP 0.002372 0.42838 4.0404
30 1VAY AZA 0.01459 0.42802 4.0404
31 2D6M LBT 0.005761 0.42659 4.0404
32 2W68 SIA GAL BGC 0.02897 0.40704 4.0404
33 2Q4X HMH 0.02985 0.4069 4.0404
34 4MA6 28E 0.03495 0.40589 4.0404
35 2PVF ACP 0.01523 0.40561 4.0404
36 1BYG STU 0.0193 0.4041 4.0404
37 3HMO STU 0.01714 0.40318 4.0404
38 5HCT 61P 0.0002471 0.50069 5.05051
39 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.00001893 0.45214 5.05051
40 4XOE KGM 0.02005 0.42087 5.05051
41 4XCB AKG 0.0186 0.42055 5.05051
42 5KEW 6SB 0.02146 0.4185 5.05051
43 4FL0 PLP 0.01166 0.41847 5.05051
44 2PZI AXX 0.01998 0.40689 5.05051
45 1J71 THR ILE THR SER 0.0005829 0.5035 6.06061
46 4ZL4 4PK 0.00001945 0.49928 6.06061
47 1IZE IVA VAL VAL STA ALA STA 0.0001158 0.4763 6.06061
48 3K6V CIT 0.01325 0.41745 6.06061
49 4UP4 NAG 0.02925 0.41205 6.06061
50 4UP4 NDG 0.02925 0.41205 6.06061
51 1MLD CIT 0.03483 0.40597 6.06061
52 2B6N ALA PRO THR 0.02092 0.40578 6.06061
53 1T9D PYD 0.02465 0.40237 6.06061
54 5EXK MET 0.04877 0.40076 6.06061
55 4Y24 TD2 0.01624 0.4152 7.07071
56 3OYW TDG 0.02912 0.41014 7.07071
57 3EW2 BTN 0.02103 0.40951 7.07071
58 3LHS SF8 0.03045 0.40911 7.07071
59 5CJF 520 0.01837 0.40871 7.07071
60 3P13 RIP 0.04566 0.40405 7.07071
61 1P0Z FLC 0.03969 0.40381 7.07071
62 3M2W L8I 0.0247 0.40233 7.07071
63 1WKR IVA VAL VAL STA ALA STA 0.00002072 0.51226 8.08081
64 1QRP HH0 0.00002478 0.49506 8.08081
65 4D52 GXL 0.0136 0.42868 8.08081
66 4HDK 13X 0.01584 0.42427 8.08081
67 4D4U FUC GAL NAG 0.02663 0.41228 8.08081
68 4UY1 TJM 0.02346 0.4071 8.08081
69 4PEG 5GP 0.03933 0.4051 8.08081
70 3N9O OGA 0.03908 0.4049 8.08081
71 3C0G 3AM 0.02598 0.40124 8.08081
72 1LYB IVA VAL VAL STA ALA STA 0.0000808 0.46674 9.09091
73 5JZJ AN2 0.009843 0.41108 9.09091
74 4WNP 3RJ 0.01775 0.40246 9.09091
75 3ZKI WZV 0.0003095 0.48015 10.101
76 3ZLQ 6T9 0.0007916 0.45294 10.101
77 3QVI K95 0.008433 0.4254 10.101
78 4ER2 IVA VAL VAL STA ALA STA 0.0001135 0.41528 10.101
79 5L6G XYP 0.01476 0.41451 10.101
80 2BJU IH4 0.002719 0.40759 10.101
81 3FV3 IVA VAL VAL STA ALA STA 0.00003959 0.48275 11.1111
82 2A19 ANP 0.007894 0.43103 11.1111
83 3HQP FDP 0.0412 0.40205 11.1111
84 4GID 0GH 0.00009413 0.44439 12.1212
85 3ZKN WZV 0.0002055 0.52409 13.1313
86 1BXO PP7 0.00009627 0.4391 13.1313
87 4CKU P2F 0.0001579 0.43115 13.1313
88 2X5D PLP 0.01249 0.43068 14.1414
89 5L8N 6RQ 0.02005 0.41924 14.1414
90 3EMY IVA VAL VAL STA ALA STA 0.00002699 0.52307 15.1515
91 1FQ5 0GM 0.00001526 0.49478 16.1616
92 1ZAP A70 0.00006102 0.46772 16.1616
93 1CZI PRO PHI SMC NOR 0.00002438 0.45356 16.1616
94 4BFM ANP 0.01224 0.40043 17.1717
95 3WSJ MK1 0.000000000006067 0.70887 20.202
96 2QZX IVA VAL VAL STA ALA STA 0.00004641 0.49742 23.2323
97 2YPI PGA 0.0298 0.40182 23.2323
98 1BAI 0Q4 0.000000000003871 0.75019 49.4949
99 3SM2 478 0.0000000002344 0.59706 49.4949
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