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Receptor
PDB id Resolution Class Description Source Keywords
2O4N 2 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF HIV-1 PROTEASE (TRM MUTANT) IN COMPLEX TIPRANAVIR HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE VIRAL PROTEIN
Ref.: UNIQUE THERMODYNAMIC RESPONSE OF TIPRANAVIR TO HUMA IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE DRUG RESISTA MUTATIONS. J.VIROL. V. 81 5144 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:301;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TPV A:300;
Valid;
none;
Kd = 15010 pM
602.664 C31 H33 F3 N2 O5 S CCC[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2O4N 2 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF HIV-1 PROTEASE (TRM MUTANT) IN COMPLEX TIPRANAVIR HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE VIRAL PROTEIN
Ref.: UNIQUE THERMODYNAMIC RESPONSE OF TIPRANAVIR TO HUMA IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE DRUG RESISTA MUTATIONS. J.VIROL. V. 81 5144 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 2O4N Kd = 15010 pM TPV C31 H33 F3 N2 O5 S CCC[C@]1(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 2O4N Kd = 15010 pM TPV C31 H33 F3 N2 O5 S CCC[C@]1(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 2O4N Kd = 15010 pM TPV C31 H33 F3 N2 O5 S CCC[C@]1(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TPV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TPV 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2O4N; Ligand: TPV; Similar sites found with APoc: 151
This union binding pocket(no: 1) in the query (biounit: 2o4n.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 4FHT DHB None
2 5TDC NMM ILE PHE SER None
3 2J1E NDG GAL None
4 1ONI BEZ None
5 5X80 SAL None
6 5MTE BB2 None
7 5JF2 SF7 None
8 5KEW 6SB None
9 3NBC LAT None
10 5EZU MYR None
11 5WBF LAC None
12 3N26 ARG None
13 1NX0 ALA LYS ALA ILE ALA None
14 5W3Y ACO None
15 4TR1 GSH None
16 5WUU 7UU None
17 1DCP HBI None
18 3KIF GDL None
19 4NS0 PIO None
20 5OFW 9TW None
21 3KYQ DPV None
22 1EYQ NAR None
23 5N53 8NB None
24 2I74 MAN MAN MAN MAN 2.0202
25 5IDB BMA 2.0202
26 5IDB MAN 2.0202
27 5I8T LAC 3.0303
28 4GC1 MAN MAN 3.0303
29 5WJ6 B4A 3.0303
30 1F9A ATP 3.0303
31 3GGF GVD 3.0303
32 3P13 RIP 3.0303
33 1W6O LAT 3.0303
34 1GZW GAL BGC 3.0303
35 4WHZ 3NL 3.0303
36 1VAY AZA 4.0404
37 2W68 SIA GAL BGC 4.0404
38 4O48 ASP 4.0404
39 5GMH RX8 4.0404
40 2VN9 GVD 4.0404
41 4UUU SAM 4.0404
42 5M0T AKG 4.0404
43 4WOE 3S5 4.0404
44 4HY1 19X 4.0404
45 6G5J EM8 4.0404
46 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 5.05051
47 4HDK 13X 5.05051
48 4GAH 0ET 5.05051
49 4BHN BH9 5.05051
50 4UP4 NDG 5.05051
51 4UP4 NAG 5.05051
52 1J71 THR ILE THR SER 6.06061
53 1IZE IVA VAL VAL STA ALA STA 6.06061
54 5YIC 8VO 6.06061
55 2WW2 SWA 6.06061
56 1TRD PGH 6.06061
57 1OFZ FUL 6.06061
58 3V8S 0HD 6.06061
59 5XLS URA 6.06061
60 3PD6 PMP 6.06061
61 2WPB ZZI 6.06061
62 3D91 REM 7.07071
63 4ZL4 4PK 7.07071
64 1QRP HH0 7.07071
65 5EYW PGA 7.07071
66 2GSU AMP 7.07071
67 6HT0 GQ8 7.07071
68 4GK9 MAN BMA MAN MAN MAN 7.07071
69 3DRW AMP 7.07071
70 4FL0 PLP 7.07071
71 5A67 3PO 7.07071
72 5Y80 IRE 7.07071
73 2OKL BB2 7.07071
74 3FV3 IVA VAL VAL STA ALA STA 8.08081
75 1WKR IVA VAL VAL STA ALA STA 8.08081
76 1CZI PRO PHI SMC NOR 8.08081
77 3LL5 IP8 8.08081
78 6BVE PGA 8.08081
79 4YMX ARG 8.08081
80 4D4U FUC GAL NAG 8.08081
81 1KAE NAD 8.08081
82 3TAO PGH 8.08081
83 3MPB FRU 8.08081
84 6F7X MFU 8.08081
85 4D52 GXL 8.08081
86 2X5D PLP 8.08081
87 1LYB IVA VAL VAL STA ALA STA 9.09091
88 3ZLQ 6T9 9.09091
89 3I7S PYR 9.09091
90 4NZ6 DGL 9.09091
91 2YPI PGA 9.09091
92 3ZKI WZV 9.09091
93 5BWD FUM 9.09091
94 1QDS PGA 9.09091
95 6HQD SRT 9.09091
96 2FN1 PYR 9.09091
97 3SRV S19 9.09091
98 2AQX ATP 9.09091
99 3KIH GDL 9.27835
100 5HCT 61P 10.101
101 4ER2 IVA VAL VAL STA ALA STA 10.101
102 3ZKN WZV 10.101
103 3QVI K95 10.101
104 2BJU IH4 10.101
105 1WHT BZS 10.101
106 1Q1Y BB2 10.101
107 1NJJ GET 10.101
108 4GID 0GH 11.1111
109 2QZX IVA VAL VAL STA ALA STA 11.1111
110 1ZAP A70 11.1111
111 3EMY IVA VAL VAL STA ALA STA 11.1111
112 6EJ2 B7E 11.1111
113 4CUB GAL NAG 11.1111
114 3GL0 HXX 11.1111
115 4BI7 PGA 11.1111
116 1ZTH ADP 11.1111
117 3ZUY TCH 11.1111
118 5OD2 GLC 11.1111
119 1ZEI CRS 11.1111
120 1FQ5 0GM 12.1212
121 4DC2 ADE 12.1212
122 2BTM PGA 12.1212
123 5OES ADP 12.1212
124 3O9L LPN 13.1313
125 3NB0 G6P 13.1313
126 2ZUX RAM 13.1313
127 3A6T 8OG 13.1313
128 1H8P PC 13.7615
129 1SW0 PGA 14.1414
130 2AWN ADP 14.1414
131 5IFK HPA 14.1414
132 4DR9 BB2 14.1414
133 1C3X 8IG 14.1414
134 1UP7 G6P 15.1515
135 2H6T IVA VAL VAL STA ALA STA 16.1616
136 4YMZ 13P 17.1717
137 5Y86 HRM 17.1717
138 2RAB FAD 17.1717
139 5W0N UPU 18.1818
140 1U6R ADP 18.1818
141 3WSJ MK1 19.1919
142 4Y8D 49J 19.1919
143 1W0O SIA 21.2121
144 3VSV XYP 21.2121
145 2F57 23D 22.2222
146 5CSS G3P 23.2323
147 1QS8 IVA VAL VAL STA ALA STA 24.2424
148 5AIG VPR 30.303
149 3SM2 478 45.4545
150 3PTG 932 45.4545
151 1BAI 0Q4 49.4949
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