Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0PO B:100;
Valid;
none;
ic50 = 2 nM
724.954 C41 H52 N6 O4 S CC(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: 0PO; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 0PO 1 1
2 ROC 0.527397 0.892308
3 0PP 0.426667 0.746269
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IDA; Ligand: 0PO; Similar sites found: 74
This union binding pocket(no: 1) in the query (biounit: 1ida.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4J6C STR 0.01481 0.42836 None
2 1JJ7 ADP 0.01669 0.4247 None
3 4FLP JQ1 0.02722 0.41855 None
4 4W9N TCL 0.03744 0.4113 None
5 5W3X ACO 0.04428 0.40831 None
6 1SQL GUN 0.04623 0.4077 None
7 1UNQ 4IP 0.04838 0.40574 None
8 5EK3 5PK 0.04977 0.40029 None
9 4D4U FUC GAL NAG 0.0217 0.42369 3.0303
10 2VDF OCT 0.005905 0.41816 3.0303
11 2B9I ADP 0.02105 0.40261 3.0303
12 5D3X 4IP 0.03764 0.40046 3.0303
13 1QRP HH0 0.00002149 0.50749 4.0404
14 3I27 SID 0.028 0.41774 4.0404
15 4CUB GAL NAG 0.02549 0.41182 4.0404
16 5DCH 1YO 0.04301 0.40968 4.0404
17 3UB7 ACM 0.004099 0.46699 5.05051
18 4CZ1 VNJ 0.04657 0.41606 5.05051
19 4FFG 0U8 0.01777 0.41108 5.05051
20 5VE5 GSH 0.02725 0.41048 5.05051
21 5N53 8NB 0.04758 0.40635 5.05051
22 5JF2 SF7 0.003655 0.43479 6.06061
23 4K55 H6P 0.02807 0.41322 6.06061
24 1WUU GLA 0.03971 0.41088 6.06061
25 5HVJ ANP 0.03803 0.41051 6.06061
26 2OKL BB2 0.01891 0.40482 6.06061
27 1G3Q ADP 0.02075 0.4129 7.07071
28 1US5 GLU 0.02382 0.40986 7.07071
29 3QDK QDK 0.03174 0.40962 7.07071
30 1MXG ACR 0.03735 0.40699 7.07071
31 5CQG 55C 0.0491 0.40437 7.07071
32 5KEW 6SB 0.0475 0.40533 7.44681
33 2QZX IVA VAL VAL STA ALA STA 0.00003745 0.51106 8.08081
34 1LYB IVA VAL VAL STA ALA STA 0.00004508 0.48617 8.08081
35 4ZL4 4PK 0.00003747 0.43458 9.09091
36 5JBE MAL 0.03612 0.41577 9.09091
37 1G2O IMH 0.0166 0.41075 9.09091
38 1IZE IVA VAL VAL STA ALA STA 0.0001522 0.40757 9.09091
39 1OFS SUC 0.04632 0.40615 9.09091
40 1Q1Y BB2 0.009533 0.42605 10.101
41 1CZI PRO PHI SMC NOR 0.00002051 0.42602 10.101
42 4UP4 NDG 0.02483 0.4215 10.101
43 4UP4 NAG 0.02483 0.4215 10.101
44 5AWM ANP 0.03398 0.40549 10.101
45 2B6N ALA PRO THR 0.03435 0.40476 10.101
46 2O2C G6Q 0.02659 0.40083 10.101
47 5TDC NMM ILE PHE SER 0.04554 0.4073 10.5263
48 4GID 0GH 0.0001601 0.48585 11.1111
49 3EMY IVA VAL VAL STA ALA STA 0.00004245 0.40565 11.1111
50 4UX9 ANP 0.01541 0.40293 11.1111
51 3FV3 IVA VAL VAL STA ALA STA 0.00001951 0.50485 12.1212
52 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.00002322 0.47198 12.1212
53 1BXO PP7 0.000219 0.43143 12.1212
54 4UY1 TJM 0.04183 0.40077 12.1212
55 1ZAP A70 0.00004938 0.43933 13.1313
56 3ZKN WZV 0.0005936 0.5082 14.1414
57 1FQ5 0GM 0.00001789 0.50213 14.1414
58 3DUV KDO 0.00386 0.46437 14.1414
59 3ZKI WZV 0.001191 0.46139 14.1414
60 5L8L ADP 0.01839 0.41934 14.1414
61 1GPM CIT 0.04998 0.4055 14.1414
62 4ER2 IVA VAL VAL STA ALA STA 0.0001474 0.43077 15.1515
63 3G58 988 0.02643 0.41117 15.1515
64 3HQP FDP 0.04424 0.40684 15.1515
65 4UUU SAM 0.007307 0.43174 16.1616
66 1W78 ADP 0.01215 0.40187 16.1616
67 3K8D KDO 0.01053 0.44082 17.1717
68 1IA9 ANP 0.0182 0.40256 18.1818
69 1WKR IVA VAL VAL STA ALA STA 0.00002082 0.42817 21.2121
70 1BYG STU 0.03063 0.40099 23.2323
71 3WSJ MK1 0.00000000003642 0.70577 30.303
72 4CKU P2F 0.0001331 0.45093 33.3333
73 2BJU IH4 0.002267 0.41848 33.3333
74 3SM2 478 0.0000000001628 0.65997 47.4747
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