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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 22 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 15 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 15 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 with APoc: 170
This union binding pocket(no: 1) in the query (biounit: 2fxd.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 2CBO TH2 None
2 5TDC NMM ILE PHE SER None
3 1ULE GLA GAL NAG None
4 4GNC ASO None
5 4GGZ BTN None
6 3KIF GDL None
7 5D3X 4IP None
8 3WG3 A2G GAL NAG FUC None
9 1SQL GUN None
10 4TR1 GSH None
11 3SJ0 DXC None
12 6HT0 GQ8 None
13 5W3X ACO None
14 1DCP HBI None
15 5N2D 8J8 None
16 4L8F MTX None
17 3CBC DBS None
18 4RDN 6MD None
19 1MT1 AG2 None
20 4Z28 BTN None
21 6BOC RIM None
22 5WHU SIA GAL GLC None
23 6AYI C3G None
24 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
25 4WG0 CHD None
26 5W3Y ACO None
27 5N0F 7K2 None
28 1H8P PC None
29 1ZTH ADP 2.0202
30 2B9J ADP 2.0202
31 4LZB URA 2.0202
32 1TL2 NDG 2.0202
33 1ZP9 ATP 2.0202
34 4WOE ADP 2.0202
35 2B9I ADP 2.0202
36 2B9F ADP 2.0202
37 4CZ1 VNJ 3.0303
38 1A78 TDG 3.0303
39 3SRV S19 3.0303
40 1NCE UMP 3.0303
41 1V2F HCI 3.0303
42 1R0X ATP 3.0303
43 3A76 SPD 4.0404
44 4FL3 ANP 4.0404
45 1VAY AZA 4.0404
46 2D6M LBT 4.0404
47 3BU5 ATP 4.0404
48 1IR3 ANP 4.0404
49 4UHL VFV 4.0404
50 2W68 SIA GAL BGC 4.0404
51 2Q4X HMH 4.0404
52 4MA6 28E 4.0404
53 2PVF ACP 4.0404
54 1BYG STU 4.0404
55 3HMO STU 4.0404
56 4USI ATP 4.0404
57 5HCT 61P 5.05051
58 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 5.05051
59 4XOE KGM 5.05051
60 4XCB AKG 5.05051
61 5KEW 6SB 5.05051
62 4FL0 PLP 5.05051
63 1Q11 TYE 5.05051
64 2PZI AXX 5.05051
65 6GW4 CHO 5.05051
66 1J71 THR ILE THR SER 6.06061
67 4ZL4 4PK 6.06061
68 1F9V ADP 6.06061
69 1IZE IVA VAL VAL STA ALA STA 6.06061
70 3K6V CIT 6.06061
71 4UP4 NAG 6.06061
72 4UP4 NDG 6.06061
73 6AYU F6P 6.06061
74 1OFZ FUL 6.06061
75 1MLD CIT 6.06061
76 2B6N ALA PRO THR 6.06061
77 5XLS URA 6.06061
78 5MTE BB2 6.06061
79 1T9D PYD 6.06061
80 5EXK MET 6.06061
81 2WCV FUC 6.06061
82 3D91 REM 7.07071
83 2F2U M77 7.07071
84 4Y24 TD2 7.07071
85 3OYW TDG 7.07071
86 3EW2 BTN 7.07071
87 3LHS SF8 7.07071
88 5CJF 520 7.07071
89 4CLO XP0 7.07071
90 4UX9 ANP 7.07071
91 2G7C GLA GAL NAG 7.07071
92 3P13 RIP 7.07071
93 1P0Z FLC 7.07071
94 3M2W L8I 7.07071
95 2GTF P1R 8.08081
96 1QRP HH0 8.08081
97 1WKR IVA VAL VAL STA ALA STA 8.08081
98 1V1A KDG 8.08081
99 4D52 GXL 8.08081
100 4HDK 13X 8.08081
101 2VAR AMP 8.08081
102 6EGU 43Y 8.08081
103 4D4U FUC GAL NAG 8.08081
104 5WNL STU 8.08081
105 4PEG 5GP 8.08081
106 3N9O OGA 8.08081
107 5CX6 CDP 8.08081
108 3TKY N7I 8.08081
109 3C0G 3AM 8.08081
110 1LYB IVA VAL VAL STA ALA STA 9.09091
111 6HDT BTN 9.09091
112 5JZJ AN2 9.09091
113 6HQD SRT 9.09091
114 4JNJ BTN 9.09091
115 5FAW CHT 9.09091
116 4WNP 3RJ 9.09091
117 3ZKI WZV 10.101
118 3ZLQ 6T9 10.101
119 4ER2 IVA VAL VAL STA ALA STA 10.101
120 5EZU MYR 10.101
121 3QVI K95 10.101
122 5L6G XYP 10.101
123 6AZQ C5J 10.101
124 2BJU IH4 10.101
125 3FV3 IVA VAL VAL STA ALA STA 11.1111
126 2A19 ANP 11.1111
127 3HQP FDP 11.1111
128 4GID 0GH 12.1212
129 6G33 5ID 12.1212
130 6EJ2 B7E 12.1212
131 1GPJ CIT 12.1212
132 4BAE RWX 12.1212
133 3ZKN WZV 13.1313
134 1QS8 IVA VAL VAL STA ALA STA 13.1313
135 5YIC 8VO 13.1313
136 6FOF LAT 13.1313
137 3O9L LPN 13.1313
138 1XDY MTE 13.1313
139 1W0O SIA 13.1313
140 3ENV ABF 13.1313
141 3OF1 CMP 13.1313
142 2X5D PLP 14.1414
143 5L8N 6RQ 14.1414
144 1SLT NDG GAL 14.1414
145 6CB2 OLC 14.1414
146 5Z49 RUB 14.1414
147 3EMY IVA VAL VAL STA ALA STA 15.1515
148 2H6T IVA VAL VAL STA ALA STA 16.1616
149 1FQ5 0GM 16.1616
150 1ZAP A70 16.1616
151 1CZI PRO PHI SMC NOR 16.1616
152 5A1S FLC 16.1616
153 4BFM ANP 17.1717
154 5IHE D5M 18.1818
155 5OD2 GLC 18.1818
156 1TKU 5RP 18.1818
157 5XSS XYP 19.1919
158 1RJW ETF 19.1919
159 3WSJ MK1 20.202
160 1G2O IMH 20.202
161 3UKR CKH 21.2121
162 5WS9 ATP 21.2121
163 4ZJS 4P0 22.2222
164 2QZX IVA VAL VAL STA ALA STA 23.2323
165 2YPI PGA 23.2323
166 3ANY 2A3 24.2424
167 5L2R MLA 27.2727
168 3NB0 G6P 32.3232
169 1BAI 0Q4 49.4949
170 3SM2 478 49.4949
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