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 20 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 9 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 9 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: 82
This union binding pocket(no: 1) in the query (biounit: 2o4n.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FHT DHB 0.00592 0.44374 None
2 5TDC NMM ILE PHE SER 0.009406 0.43512 None
3 2J1E NDG GAL 0.0125 0.43022 None
4 5JF2 SF7 0.004633 0.4182 None
5 5KEW 6SB 0.0206 0.41546 None
6 3NBC LAT 0.02315 0.41487 None
7 1NX0 ALA LYS ALA ILE ALA 0.02285 0.40846 None
8 5W3Y ACO 0.02774 0.40841 None
9 4TR1 GSH 0.0296 0.40832 None
10 5WUU 7UU 0.03112 0.40725 None
11 4NS0 PIO 0.0305 0.40361 None
12 5OFW 9TW 0.03499 0.40206 None
13 3KYQ DPV 0.03581 0.40154 None
14 5N53 8NB 0.041 0.40006 None
15 3GGF GVD 0.01256 0.40905 3.0303
16 3P13 RIP 0.01867 0.40733 3.0303
17 1W6O LAT 0.0137 0.40236 3.0303
18 1GZW GAL BGC 0.01327 0.40146 3.0303
19 2W68 SIA GAL BGC 0.02107 0.41318 4.0404
20 4O48 ASP 0.02684 0.40944 4.0404
21 5M0T AKG 0.03598 0.40572 4.0404
22 4HY1 19X 0.02957 0.40192 4.0404
23 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.000004709 0.46018 5.05051
24 4HDK 13X 0.01821 0.41707 5.05051
25 4UP4 NAG 0.0305 0.40757 5.05051
26 4UP4 NDG 0.0305 0.40757 5.05051
27 1J71 THR ILE THR SER 0.001737 0.47287 6.06061
28 1IZE IVA VAL VAL STA ALA STA 0.0001897 0.4622 6.06061
29 2WW2 SWA 0.005159 0.43682 6.06061
30 4CKU P2F 0.0001182 0.42517 6.06061
31 3PD6 PMP 0.02659 0.40047 6.06061
32 4ZL4 4PK 0.00001635 0.49648 7.07071
33 1QRP HH0 0.0000203 0.49276 7.07071
34 5EYW PGA 0.01221 0.42164 7.07071
35 2GSU AMP 0.006201 0.41607 7.07071
36 3DRW AMP 0.02089 0.40573 7.07071
37 2OKL BB2 0.0138 0.40025 7.07071
38 1WKR IVA VAL VAL STA ALA STA 0.00003031 0.4996 8.08081
39 3FV3 IVA VAL VAL STA ALA STA 0.00002492 0.48262 8.08081
40 1CZI PRO PHI SMC NOR 0.00003619 0.46867 8.08081
41 4YMX ARG 0.02065 0.40598 8.08081
42 4D4U FUC GAL NAG 0.03054 0.40527 8.08081
43 1KAE NAD 0.01848 0.40461 8.08081
44 3TAO PGH 0.02348 0.40318 8.08081
45 3MPB FRU 0.01761 0.40204 8.08081
46 4D52 GXL 0.02733 0.40032 8.08081
47 2X5D PLP 0.03857 0.40023 8.08081
48 1LYB IVA VAL VAL STA ALA STA 0.00005117 0.46445 9.09091
49 4NZ6 DGL 0.01442 0.42392 9.09091
50 2YPI PGA 0.009681 0.42243 9.09091
51 3ZKI WZV 0.005 0.42031 9.09091
52 5BWD FUM 0.02 0.41594 9.09091
53 3ZLQ 6T9 0.006245 0.4091 9.09091
54 2FN1 PYR 0.0437 0.40709 9.09091
55 3KIH GDL 0.03314 0.40332 9.27835
56 5HCT 61P 0.0002373 0.49644 10.101
57 3ZKN WZV 0.001124 0.48041 10.101
58 1WHT BZS 0.01953 0.41758 10.101
59 4ER2 IVA VAL VAL STA ALA STA 0.00007707 0.41063 10.101
60 1Q1Y BB2 0.01576 0.40434 10.101
61 3EMY IVA VAL VAL STA ALA STA 0.00003834 0.51062 11.1111
62 2QZX IVA VAL VAL STA ALA STA 0.00005751 0.48798 11.1111
63 1ZAP A70 0.00004982 0.48289 11.1111
64 4GID 0GH 0.00008602 0.43523 11.1111
65 4CUB GAL NAG 0.0197 0.40848 11.1111
66 3GL0 HXX 0.01645 0.40708 11.1111
67 1FQ5 0GM 0.00002674 0.4747 12.1212
68 1BXO PP7 0.0001112 0.42672 12.1212
69 2BTM PGA 0.01835 0.41258 12.1212
70 3A6T 8OG 0.01181 0.40673 13.1313
71 2AWN ADP 0.02427 0.41146 14.1414
72 1SW0 PGA 0.01886 0.40418 14.1414
73 4YMZ 13P 0.0198 0.41088 17.1717
74 5W0N UPU 0.01632 0.41958 18.1818
75 3WSJ MK1 0.00000000007406 0.64686 19.1919
76 4Y8D 49J 0.03176 0.40431 19.1919
77 3VSV XYP 0.0304 0.4013 21.2121
78 2F57 23D 0.01626 0.40369 22.2222
79 5CSS G3P 0.01405 0.41852 23.2323
80 5AIG VPR 0.03129 0.40065 30.303
81 3SM2 478 0.0000000003622 0.70837 45.4545
82 1BAI 0Q4 0.000000000007396 0.71775 49.4949
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