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Receptor
PDB id Resolution Class Description Source Keywords
2MIP 2.2 Å EC: 3.4.23.47 CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS (HIV) TYPE PROTEASE IN COMPLEX WITH A REDUCED AMIDE INHIBITOR AND COMPW ITH HIV-1 PROTEASE STRUCTURES HUMAN IMMUNODEFICIENCY VIRUS 2 ACID PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF HUMAN IMMUNODEFICIENCY VIRUS ( 2 PROTEASE IN COMPLEX WITH A REDUCED AMIDE INHIBITO COMPARISON WITH HIV-1 PROTEASE STRUCTURES. PROC.NATL.ACAD.SCI.USA V. 90 8387 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHE VAL PHE LEU GLU ILE NH2 E:1;
F:1;
G:1;
H:1;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 < 3.5 nM
751.97 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IDA 1.7 Å EC: 3.4.23.47 CRYSTAL STRUCTURES OF HIV-2 PROTEASE IN COMPLEX WITH INHIBIT CONTAINING THE HYDROXYETHYLAMINE DIPEPTIDE ISOSTERE HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 ACID PROTEINASE AIDS PROTEASE HYDROLASE-HYDROLASE INHIBITCOMPLEX
Ref.: CRYSTAL STRUCTURES OF HIV-2 PROTEASE IN COMPLEX WIT INHIBITORS CONTAINING THE HYDROXYETHYLAMINE DIPEPTI ISOSTERE. STRUCTURE V. 3 33 1995
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JLD ic50 = 185 nM 0PP C37 H51 N5 O6 CCC(CC)NC(....
2 3EBZ - 017 C27 H37 N3 O7 S CC(C)C[N@@....
3 3ECG - 065 C28 H36 N2 O9 S CC(C)C[N@@....
4 5UPJ Ki = 75 nM UIN C20 H24 O3 CC[C@@H](c....
5 6UPJ Ki = 480 nM NIU C19 H22 O3 CC[C@@H](c....
6 4UPJ Ki = 0.16 uM U04 C25 H28 N2 O6 CC[C@@H](c....
7 1HSH Ki = 2.45 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
8 3S45 Ki = 3.24 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
9 3UPJ Ki = 0.56 uM U03 C19 H18 O4 CCC(c1cccc....
10 2MIP ic50 < 3.5 nM PHE VAL PHE LEU GLU ILE NH2 n/a n/a
11 1IVP Ki = 30 nM 1ZK C45 H62 N7 O7 CC[C@H](C)....
12 3EC0 - GRL C29 H40 N2 O7 S CC(C)CN(C[....
13 1IDB ic50 = 11 nM 0DO C35 H46 N4 O6 S Cc1cccc(c1....
14 1IDA ic50 = 2 nM 0PO C41 H52 N6 O4 S CC(C)[C@@H....
15 1HII Ki = 53 nM C20 C31 H51 N5 O5 CC(C)[C@@H....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JLD ic50 = 185 nM 0PP C37 H51 N5 O6 CCC(CC)NC(....
2 3EBZ - 017 C27 H37 N3 O7 S CC(C)C[N@@....
3 3ECG - 065 C28 H36 N2 O9 S CC(C)C[N@@....
4 5UPJ Ki = 75 nM UIN C20 H24 O3 CC[C@@H](c....
5 6UPJ Ki = 480 nM NIU C19 H22 O3 CC[C@@H](c....
6 4UPJ Ki = 0.16 uM U04 C25 H28 N2 O6 CC[C@@H](c....
7 1HSH Ki = 2.45 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
8 3S45 Ki = 3.24 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
9 3UPJ Ki = 0.56 uM U03 C19 H18 O4 CCC(c1cccc....
10 2MIP ic50 < 3.5 nM PHE VAL PHE LEU GLU ILE NH2 n/a n/a
11 1IVP Ki = 30 nM 1ZK C45 H62 N7 O7 CC[C@H](C)....
12 3EC0 - GRL C29 H40 N2 O7 S CC(C)CN(C[....
13 1IDB ic50 = 11 nM 0DO C35 H46 N4 O6 S Cc1cccc(c1....
14 1IDA ic50 = 2 nM 0PO C41 H52 N6 O4 S CC(C)[C@@H....
15 1HII Ki = 53 nM C20 C31 H51 N5 O5 CC(C)[C@@H....
16 1TCW Ki = 960 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
17 1YTI - PHE LEU GLU LYS n/a n/a
18 1SIV Ki = 8.4 nM PSI C29 H47 N5 O7 C[C@@H](C(....
19 1YTJ - PPN GLU ALA NLE SER n/a n/a
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JLD ic50 = 185 nM 0PP C37 H51 N5 O6 CCC(CC)NC(....
2 3EBZ - 017 C27 H37 N3 O7 S CC(C)C[N@@....
3 3ECG - 065 C28 H36 N2 O9 S CC(C)C[N@@....
4 5UPJ Ki = 75 nM UIN C20 H24 O3 CC[C@@H](c....
5 6UPJ Ki = 480 nM NIU C19 H22 O3 CC[C@@H](c....
6 4UPJ Ki = 0.16 uM U04 C25 H28 N2 O6 CC[C@@H](c....
7 1HSH Ki = 2.45 nM MK1 C36 H47 N5 O4 CC(C)(C)NC....
8 3S45 Ki = 3.24 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
9 3UPJ Ki = 0.56 uM U03 C19 H18 O4 CCC(c1cccc....
10 2MIP ic50 < 3.5 nM PHE VAL PHE LEU GLU ILE NH2 n/a n/a
11 1IVP Ki = 30 nM 1ZK C45 H62 N7 O7 CC[C@H](C)....
12 3EC0 - GRL C29 H40 N2 O7 S CC(C)CN(C[....
13 1IDB ic50 = 11 nM 0DO C35 H46 N4 O6 S Cc1cccc(c1....
14 1IDA ic50 = 2 nM 0PO C41 H52 N6 O4 S CC(C)[C@@H....
15 1HII Ki = 53 nM C20 C31 H51 N5 O5 CC(C)[C@@H....
16 1TCW Ki = 960 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
17 1YTI - PHE LEU GLU LYS n/a n/a
18 1SIV Ki = 8.4 nM PSI C29 H47 N5 O7 C[C@@H](C(....
19 1YTJ - PPN GLU ALA NLE SER n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHE VAL PHE LEU GLU ILE NH2; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE VAL PHE LEU GLU ILE NH2 1 1
2 ASP PHE GLU GLU ILE 0.472222 0.883721
3 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.448819 0.836735
4 PHE GLU ALA ASN GLY ASN LEU ILE 0.446154 0.78
5 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.440298 0.764706
6 SER ILE ILE ASN PHE GLU LYS LEU 0.431818 0.735849
7 GLU VAL ASN 1OL ALA GLU PHE 0.422222 0.791667
8 GLU LEU ASP 1OL VAL GLU PHE 0.421053 0.826087
9 SER ILE ILE GLY PHE GLU LYS LEU 0.41791 0.75
10 ALA GLU THR PHE 0.416667 0.782609
11 GLU ILE ILE ASN PHE GLU LYS LEU 0.413534 0.78
12 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.413223 0.869565
13 TYR ASP GLN ILE LEU 0.411765 0.829787
14 SER SER ILE GLU PHE ALA ARG LEU 0.410072 0.684211
15 SER GLU ILE GLU PHE ALA ARG LEU 0.408759 0.696429
16 ACE MET GLU GLU VAL PHE 0.408696 0.770833
17 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.407143 0.740741
18 ACE VAL PHE PHE ALA GLU ASP NH2 0.40678 0.928571
19 PHE LEU 0.40625 0.804878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IDA; Ligand: 0PO; Similar sites found with APoc: 227
This union binding pocket(no: 1) in the query (biounit: 1ida.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4RYV ZEA None
2 5W0N UPU None
3 3OF1 CMP None
4 4J6C STR None
5 4P7U 1PS None
6 1JJ7 ADP None
7 6BOC RIM None
8 5MBC FMN None
9 4TR1 GSH None
10 1ZEI CRS None
11 3VKX T3 None
12 4FLP JQ1 None
13 5W3Y ACO None
14 5CLO NS8 None
15 1DCP HBI None
16 4W9N TCL None
17 5WBF LAC None
18 1SQL GUN None
19 6GNO XDI None
20 1LNX URI None
21 3ZO7 K6H None
22 5WNL STU None
23 5W3X ACO None
24 1V1A ADP None
25 4RHY 3QG None
26 1UNQ 4IP None
27 6AYI C3G None
28 4FHT DHB None
29 3ZZQ TRP None
30 4N14 WR7 None
31 1WAP TRP None
32 3QXV MTX None
33 4NBU CAA None
34 2RIF AMP None
35 3IHB GLU None
36 1XDY MTE None
37 5TH5 MET 2.0202
38 5MTE BB2 2.0202
39 4D52 GXL 3.0303
40 4D4U FUC GAL NAG 3.0303
41 2Y7P SAL 3.0303
42 2VDF OCT 3.0303
43 2NZ2 CIR 3.0303
44 2B9I ADP 3.0303
45 5D3X 4IP 3.0303
46 1QRP HH0 4.0404
47 1J71 THR ILE THR SER 4.0404
48 5I8T LAC 4.0404
49 2WEL K88 4.0404
50 3I27 SID 4.0404
51 4TQK NAG 4.0404
52 4CUB GAL NAG 4.0404
53 2ZHZ ATP 4.0404
54 5DCH 1YO 4.0404
55 1Z6K OAA 4.0404
56 1Z44 NPO 4.0404
57 1S17 GNR 4.0404
58 4XDA ADP 4.0404
59 3UB7 ACM 5.05051
60 5L2R MLA 5.05051
61 1ULE GLA GAL NAG 5.05051
62 3CBC DBS 5.05051
63 4CZ1 VNJ 5.05051
64 1P19 IMP 5.05051
65 6EOM ALA LYS 5.05051
66 4FFG 0U8 5.05051
67 5VE5 GSH 5.05051
68 1P4V GLY 5.05051
69 5N53 8NB 5.05051
70 5OFW 9TW 5.05051
71 5ZCT ANP 6.06061
72 5JF2 SF7 6.06061
73 4ZV1 ARG 6.06061
74 1MFI FHC 6.06061
75 6FOF LAT 6.06061
76 4K55 H6P 6.06061
77 2P4S DIH 6.06061
78 1WUU GLA 6.06061
79 5HVJ ANP 6.06061
80 5AEW BNL 6.06061
81 2OKL BB2 6.06061
82 1LQY BB2 6.06061
83 6GMR F4K 6.06061
84 3V8S 0HD 6.06061
85 3B1Q NOS 6.06061
86 5EZU MYR 6.74157
87 6B4H IHP 6.84932
88 5HCT 61P 7.07071
89 2FVV IHP 7.07071
90 3QVI K95 7.07071
91 2VQ5 HBA 7.07071
92 5L8N 6RQ 7.07071
93 1G3Q ADP 7.07071
94 1C3X 8IG 7.07071
95 5ZA2 NXL 7.07071
96 1US5 GLU 7.07071
97 3QDK QDK 7.07071
98 5YZ2 AMP 7.07071
99 5KOD IAC 7.07071
100 6E1Q CFA 7.07071
101 1MXG ACR 7.07071
102 2J9L ATP 7.07071
103 3KPB SAM 7.07071
104 1Q8Y ADE 7.07071
105 5KEW 6SB 7.44681
106 2H6T IVA VAL VAL STA ALA STA 8.08081
107 2QZX IVA VAL VAL STA ALA STA 8.08081
108 1LYB IVA VAL VAL STA ALA STA 8.08081
109 2I74 MAN MAN MAN MAN 8.08081
110 4Y85 499 8.08081
111 5WJ6 B4A 8.08081
112 4ARU TLA 8.08081
113 1OGX EQU 8.08081
114 6B9T 2HE 8.08081
115 6DZN AE3 8.08081
116 1EI6 PPF 8.08081
117 5OKT 9XK 8.08081
118 3DJF BC3 8.08081
119 4ZL4 4PK 9.09091
120 2UYP PPI 9.09091
121 2UYN 2KT 9.09091
122 5JBE MAL 9.09091
123 3SRV S19 9.09091
124 1G2O IMH 9.09091
125 1OFS SUC 9.09091
126 1IZE IVA VAL VAL STA ALA STA 9.09091
127 5YJS SAL 9.09091
128 1CZI PRO PHI SMC NOR 10.101
129 1W0O SIA 10.101
130 1Q1Y BB2 10.101
131 2W68 SIA GAL BGC 10.101
132 4UP4 NDG 10.101
133 4UP4 NAG 10.101
134 4MOB ADP 10.101
135 4B5W PYR 10.101
136 3LGS SAH 10.101
137 5N0L ILE 10.101
138 5AWM ANP 10.101
139 2B6N ALA PRO THR 10.101
140 3UBQ SIA GAL 10.101
141 5WKC PXD 10.101
142 2O2C G6Q 10.101
143 5TDC NMM ILE PHE SER 10.5263
144 3EMY IVA VAL VAL STA ALA STA 11.1111
145 6EJ2 B7E 11.1111
146 3OCP CMP 11.1111
147 4WOE 3S5 11.1111
148 4GID 0GH 11.1111
149 5NBP BGC BGC BGC 11.1111
150 3PNA CMP 11.1111
151 1KYZ FER 11.1111
152 1ZZ7 S0H 11.1111
153 5AX9 4KT 11.1111
154 3N26 ARG 11.1111
155 4UX9 ANP 11.1111
156 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 12.1212
157 3ZXE PGZ 12.1212
158 3FV3 IVA VAL VAL STA ALA STA 12.1212
159 5CX6 CDP 12.1212
160 3LKF PC 12.1212
161 3DRW AMP 12.1212
162 3AXM 6PG 12.1212
163 1QS8 IVA VAL VAL STA ALA STA 12.1212
164 1G51 AMP 12.1212
165 5NM7 GLY 12.1212
166 3SHR CMP 12.1212
167 1ZAP A70 13.1313
168 1VAY AZA 13.1313
169 4FL0 PLP 13.1313
170 3UKR CKH 13.1313
171 1Z0N BCD 13.5417
172 3ZKN WZV 14.1414
173 1FQ5 0GM 14.1414
174 3DUV KDO 14.1414
175 3ZKI WZV 14.1414
176 3ZLQ 6T9 14.1414
177 5L8L ADP 14.1414
178 6F3G CJN 14.1414
179 4IDT T28 14.1414
180 2Z7R STU 14.1414
181 1GPM CIT 14.1414
182 6APL C5P 14.1414
183 5TBS ADE 14.1414
184 4ER2 IVA VAL VAL STA ALA STA 15.1515
185 5DZT AMP 15.1515
186 3ZIA ADP 15.1515
187 3G58 988 15.1515
188 5XSS XYP 15.1515
189 3HQP FDP 15.1515
190 4LOC OXM 15.1515
191 4UUU SAM 16.1616
192 5Z7B VNL 16.1616
193 4UCI ADN 16.1616
194 4BAE RWX 16.1616
195 5CDH TLA 16.1616
196 1W78 ADP 16.1616
197 2C49 ADN 16.1616
198 1VG0 GER 16.1616
199 3K8D KDO 17.1717
200 4P7X AKG 17.1717
201 4P7X YCP 17.1717
202 4K7O EKZ 18.1818
203 2CXS F6P 18.1818
204 3NB0 G6P 18.1818
205 2GJ3 FAD 18.1818
206 1IA9 ANP 18.1818
207 5YW5 ADE 19.1919
208 4L8F MTX 19.1919
209 2VAR AMP 20.202
210 1WKR IVA VAL VAL STA ALA STA 21.2121
211 1SJD NPG 21.2121
212 5T52 NGA 21.2121
213 5T52 A2G 21.2121
214 6HT0 GQ8 22.2222
215 1KOJ PAN 23.2323
216 1BYG STU 23.2323
217 2QS8 MET 24.2424
218 5OD2 GLC 24.2424
219 3D91 REM 25.2525
220 3O9L LPN 25.2525
221 5ENZ UDP 29.2929
222 3WSJ MK1 30.303
223 2BJU IH4 33.3333
224 5YIC 8VO 33.3333
225 5A1S FLC 40.404
226 6FIV 3TL 45.4545
227 3SM2 478 47.4747
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