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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 22 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 with APoc: 166
This union binding pocket(no: 1) in the query (biounit: 1siv.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZV1 ARG None
2 5EZU MYR None
3 5WUU 7UU None
4 5I8T LAC None
5 2CBO TH2 None
6 3OF1 CMP None
7 4FLP JQ1 None
8 4TR1 GSH None
9 1H8P PC None
10 5WHU SIA GAL GLC None
11 2BYC FMN None
12 2RIF AMP None
13 5D3X 4IP None
14 5CLO NS8 None
15 1SQL GUN None
16 1SQI 869 None
17 2IYG FMN None
18 3N1S 5GP None
19 4WG0 CHD None
20 3DUV KDO None
21 1XDY MTE None
22 4NS0 PIO None
23 1Q8P MAN MMA 2.0202
24 5W3Y ACO 3.0303
25 1J6X MET 3.0303
26 2CH5 NAG 3.0303
27 2CH5 NDG 3.0303
28 5HV0 AKG 3.0303
29 5HCT 61P 4.0404
30 1ULE GLA GAL NAG 4.0404
31 1KAE NAD 4.0404
32 2Y7P SAL 4.0404
33 4B5W PYR 4.0404
34 1UP7 G6P 4.0404
35 3ZUY TCH 4.0404
36 5N18 8HZ 4.0404
37 1NX0 ALA LYS ALA ILE ALA 5.05051
38 6HT0 GQ8 5.05051
39 4WNP 3RJ 5.05051
40 5N53 8NB 5.05051
41 4ER2 IVA VAL VAL STA ALA STA 5.05051
42 1LRH NLA 5.05051
43 5H2U 1N1 5.05051
44 5JWP AKG 5.05051
45 4Y24 TD2 5.05051
46 5IDB MAN 6.06061
47 5IDB BMA 6.06061
48 2CYB TYR 6.06061
49 5E9G GLV 6.06061
50 4WOE 3S5 6.06061
51 4BHL ARG 6.06061
52 1U29 I3P 6.06061
53 5OFW 9TW 6.06061
54 2YDW WSH 6.06061
55 2GSU AMP 6.06061
56 4XAC AKG 6.06061
57 2IMW DDS 6.06061
58 1W0O SIA 7.07071
59 3I7S PYR 7.07071
60 2W68 SIA GAL BGC 7.07071
61 2HKA C3S 7.07071
62 5WBF LAC 7.07071
63 2QS8 MET 7.07071
64 4CNO 9PY 7.07071
65 2IOY RIP 7.07071
66 4Y85 499 7.07071
67 4W9N TCL 7.07071
68 2G7C GLA GAL NAG 7.07071
69 2F7A BEZ 7.07071
70 5DGR GCS 7.07071
71 1ZAP A70 8.08081
72 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 8.08081
73 2I74 MAN MAN MAN MAN 8.08081
74 4O48 ASP 8.08081
75 4ARU TLA 8.08081
76 4X7Q 3YR 8.08081
77 3AQA BYH 8.08081
78 2NU8 COA 8.08081
79 1VBO MAN MAN MAN 8.08081
80 4YGF AZM 8.08081
81 4XCB AKG 8.08081
82 1GPJ CIT 8.08081
83 6B9T 2HE 8.08081
84 3NJQ NJQ 8.08081
85 6AYU F6P 8.08081
86 1J71 THR ILE THR SER 9.09091
87 4ZL4 4PK 9.09091
88 1Q11 TYE 9.09091
89 1IZE IVA VAL VAL STA ALA STA 9.09091
90 5OD2 GLC 9.09091
91 1BKC INN 9.09091
92 1CZI PRO PHI SMC NOR 10.101
93 5W0N UPU 10.101
94 2B6N ALA PRO THR 10.101
95 2VQ5 HBA 10.101
96 3OCP CMP 10.101
97 4FHT DHB 10.101
98 5AEW BNL 10.101
99 4L8F MTX 10.101
100 3GL0 HXX 10.101
101 3EMY IVA VAL VAL STA ALA STA 11.1111
102 1QS8 IVA VAL VAL STA ALA STA 11.1111
103 3GON ANP 11.1111
104 6HQD SRT 11.1111
105 4WGF HX2 11.1111
106 1Y0Y L2O VAL VAL ASP 11.1111
107 4DCM SAM 11.1111
108 1VAY AZA 11.1111
109 3PNA CMP 11.1111
110 3VSV XYP 11.1111
111 2H6T IVA VAL VAL STA ALA STA 12.1212
112 3QVI K95 12.1212
113 5XSS XYP 12.1212
114 3DRW AMP 12.1212
115 5VE5 GSH 12.1212
116 3AI3 SOE 12.1212
117 4FL0 PLP 12.1212
118 1FQ5 0GM 13.1313
119 6EJ2 B7E 13.1313
120 4D52 GXL 13.1313
121 4GID 0GH 13.1313
122 4D52 GIV 13.1313
123 3HQP FDP 13.1313
124 5TDC NMM ILE PHE SER 13.1579
125 2X5D PLP 14.1414
126 5NNS AKR 14.1414
127 1HSL HIS 14.1414
128 4ZJS 4P0 14.1414
129 1QRP HH0 15.1515
130 3ZKN WZV 15.1515
131 3ZKI WZV 15.1515
132 3ZLQ 6T9 15.1515
133 4A3R CIT 15.1515
134 1RL4 BRR 15.1515
135 3UKR CKH 15.1515
136 4Q86 AMP 15.1515
137 4CME KTZ 15.1515
138 5EW0 3C7 16.1616
139 3NB0 G6P 16.1616
140 4AML GYU 16.1616
141 5CSS G3P 17.1717
142 4ETZ C2E 17.1717
143 5N26 CPT 18.1818
144 4UP4 NAG 18.1818
145 4UP4 NDG 18.1818
146 3TL1 JRO 19.1919
147 5TE1 7A2 19.1919
148 1WKR IVA VAL VAL STA ALA STA 20.202
149 2QZX IVA VAL VAL STA ALA STA 20.202
150 3WSJ MK1 21.2121
151 5T52 A2G 22.2222
152 5T52 NGA 22.2222
153 1II5 GLU 22.2222
154 3KIF GDL 22.2222
155 5EYW PGA 23.2323
156 1LYB IVA VAL VAL STA ALA STA 24.7423
157 3D91 REM 26.2626
158 3O9L LPN 26.2626
159 5ZCO PGV 33.9286
160 2DYR PGV 33.9286
161 5Z84 PGV 33.9286
162 3FV3 IVA VAL VAL STA ALA STA 34.3434
163 5YIC 8VO 35.3535
164 3ZZH NLG 35.3535
165 2BJU IH4 35.3535
166 3SM2 478 47.4747
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