Receptor
PDB id Resolution Class Description Source Keywords
1SIV 2.5 Å EC: 3.4.23.16 THREE-DIMENSIONAL STRUCTURE OF A SIV PROTEASE(SLASH)INHIBITO IMPLICATIONS FOR THE DESIGN OF HIV-1 AND HIV-2 PROTEASE INH SIMIAN IMMUNODEFICIENCY VIRUS HYDROLASE-HYDROLASE INHIBITOR COMPLEX ACID PROTEINASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF A SIMIAN IMMUNODEFIC VIRUS PROTEASE/INHIBITOR COMPLEX. IMPLICATIONS FOR DESIGN OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 AND 2 INHIBITORS. BIOCHEMISTRY V. 32 13054 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PSI B:100;
Valid;
none;
Ki = 8.4 nM
577.713 C29 H47 N5 O7 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SIV 2.5 Å EC: 3.4.23.16 THREE-DIMENSIONAL STRUCTURE OF A SIV PROTEASE(SLASH)INHIBITO IMPLICATIONS FOR THE DESIGN OF HIV-1 AND HIV-2 PROTEASE INH SIMIAN IMMUNODEFICIENCY VIRUS HYDROLASE-HYDROLASE INHIBITOR COMPLEX ACID PROTEINASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF A SIMIAN IMMUNODEFIC VIRUS PROTEASE/INHIBITOR COMPLEX. IMPLICATIONS FOR DESIGN OF HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 AND 2 INHIBITORS. BIOCHEMISTRY V. 32 13054 1993
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1TCW Ki = 960 nM IM1 C31 H42 N4 O4 CC(C)[C@@H....
2 1YTI - PHE LEU GLU LYS n/a n/a
3 1SIV Ki = 8.4 nM PSI C29 H47 N5 O7 C[C@@H](C(....
4 1YTJ - PPN GLU ALA NLE SER n/a n/a
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: PSI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PSI 1 1
2 HH0 0.401786 0.716981
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SIV; Ligand: PSI; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 1siv.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5WUU 7UU 0.01629 0.42791 None
2 2CBO TH2 0.02017 0.4226 None
3 4TR1 GSH 0.02854 0.41664 None
4 1H8P PC 0.02586 0.41568 None
5 2BYC FMN 0.01845 0.4122 None
6 5D3X 4IP 0.02822 0.4071 None
7 2IYG FMN 0.02599 0.40473 None
8 5W3Y ACO 0.01817 0.42294 3.0303
9 2CH5 NAG 0.02792 0.40317 3.0303
10 2CH5 NDG 0.02903 0.40232 3.0303
11 5N18 8HZ 0.04888 0.40077 4.0404
12 4ER2 IVA VAL VAL STA ALA STA 0.0004171 0.43931 5.05051
13 4WNP 3RJ 0.01013 0.41769 5.05051
14 5H2U 1N1 0.01805 0.40249 5.05051
15 5IDB BMA 0.01501 0.42132 6.06061
16 5IDB MAN 0.01501 0.42132 6.06061
17 2CYB TYR 0.02118 0.41878 6.06061
18 5OFW 9TW 0.0368 0.40773 6.06061
19 4XAC AKG 0.04941 0.40123 6.06061
20 2HKA C3S 0.00944 0.40917 7.07071
21 4CNO 9PY 0.03789 0.40742 7.07071
22 4Y85 499 0.01845 0.40525 7.07071
23 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.00001427 0.46898 8.08081
24 1ZAP A70 0.00005139 0.45406 8.08081
25 4O48 ASP 0.02314 0.42054 8.08081
26 4X7Q 3YR 0.009727 0.41506 8.08081
27 4YGF AZM 0.01284 0.40623 8.08081
28 4ZL4 4PK 0.00002971 0.49702 9.09091
29 1J71 THR ILE THR SER 0.001401 0.48736 9.09091
30 1IZE IVA VAL VAL STA ALA STA 0.0001924 0.4718 9.09091
31 5W0N UPU 0.006682 0.448 10.101
32 1CZI PRO PHI SMC NOR 0.00001596 0.44394 10.101
33 1BXO PP7 0.000217 0.43723 10.101
34 2B6N ALA PRO THR 0.009549 0.4188 10.101
35 3EMY IVA VAL VAL STA ALA STA 0.00005193 0.41451 11.1111
36 3PNA CMP 0.03671 0.40426 11.1111
37 5VE5 GSH 0.01677 0.41811 12.1212
38 4UY1 TJM 0.02979 0.4053 12.1212
39 4GID 0GH 0.0000987 0.50366 13.1313
40 1FQ5 0GM 0.00001758 0.46587 13.1313
41 5TDC NMM ILE PHE SER 0.04072 0.40709 13.1579
42 1QRP HH0 0.000009044 0.4667 15.1515
43 1RL4 BRR 0.03734 0.40387 15.1515
44 5EW0 3C7 0.01562 0.42821 16.1616
45 5CSS G3P 0.03181 0.40756 17.1717
46 4UP4 NAG 0.0349 0.40979 18.1818
47 4UP4 NDG 0.0349 0.40979 18.1818
48 3TL1 JRO 0.03624 0.40847 19.1919
49 5TE1 7A2 0.03859 0.40311 19.1919
50 1WKR IVA VAL VAL STA ALA STA 0.00001781 0.52029 20.202
51 2QZX IVA VAL VAL STA ALA STA 0.00003565 0.50735 20.202
52 3WSJ MK1 0.00000000006331 0.67567 21.2121
53 5T52 A2G 0.0306 0.40845 22.2222
54 5T52 NGA 0.03114 0.40805 22.2222
55 1LYB IVA VAL VAL STA ALA STA 0.00003065 0.4582 24.7423
56 3D91 REM 0.0007815 0.47949 26.2626
57 3O9L LPN 0.004127 0.40379 26.2626
58 3FV3 IVA VAL VAL STA ALA STA 0.00002041 0.4993 34.3434
59 4CKU P2F 0.00009682 0.45005 35.3535
60 3SM2 478 0.0000000004931 0.66088 47.4747
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