Receptor
PDB id Resolution Class Description Source Keywords
3OUD 1.8 Å EC: 3.-.-.- MDR769 HIV-1 PROTEASE COMPLEXED WITH CA/P2 HEPTA-PEPTIDE HUMAN IMMUNODEFICIENCY VIRUS 1 MDR HIV-1 PROTEASE INHIBITOR DRUG RESISTANCE SUBSTRATE ENHIV-1 PROTEASE PROTEASE CA/P2 SUBSTRATE PEPTIDE NONE HYHYDROLASE-PEPTIDE COMPLEX
Ref.: NINE CRYSTAL STRUCTURES DETERMINE THE SUBSTRATE ENV THE MDR HIV-1 PROTEASE. PROTEIN J. V. 30 173 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG VAL LEU PHE GLU ALA MET P:3;
Valid;
none;
submit data
849.044 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OUD 1.8 Å EC: 3.-.-.- MDR769 HIV-1 PROTEASE COMPLEXED WITH CA/P2 HEPTA-PEPTIDE HUMAN IMMUNODEFICIENCY VIRUS 1 MDR HIV-1 PROTEASE INHIBITOR DRUG RESISTANCE SUBSTRATE ENHIV-1 PROTEASE PROTEASE CA/P2 SUBSTRATE PEPTIDE NONE HYHYDROLASE-PEPTIDE COMPLEX
Ref.: NINE CRYSTAL STRUCTURES DETERMINE THE SUBSTRATE ENV THE MDR HIV-1 PROTEASE. PROTEIN J. V. 30 173 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 3OUD - ARG VAL LEU PHE GLU ALA MET n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
2 3OUD - ARG VAL LEU PHE GLU ALA MET n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 3S43 Ki = 2.53 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
2 3OUD - ARG VAL LEU PHE GLU ALA MET n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ARG VAL LEU PHE GLU ALA MET; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG VAL LEU PHE GLU ALA MET 1 1
2 PHE TYR ARG ALA LEU MET 0.606299 0.836066
3 LEU PRO PHE GLU ARG ALA THR VAL MET 0.569536 0.771429
4 LEU PRO PHE GLU ARG ALA THR ILE MET 0.528662 0.760563
5 VAL GLN GLN GLU SER SER PHE VAL MET 0.527559 0.75
6 SER GLU ILE GLU PHE ALA ARG LEU 0.525926 0.8
7 SER SER ILE GLU PHE ALA ARG LEU 0.525547 0.786885
8 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.517986 0.786885
9 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.510949 0.609375
10 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.510949 0.725806
11 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.507576 0.629032
12 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.506944 0.761905
13 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.506667 0.716418
14 GLU LEU ARG ARG LYS MET MET TYR MET 0.503759 0.9
15 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.493151 0.75
16 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.492424 0.907407
17 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.492424 0.907407
18 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.489933 0.777778
19 GLY ASN PHE LEU GLN SER ARG 0.488889 0.774194
20 ALA GLN PHE SER ALA SER ALA SER ARG 0.488189 0.766667
21 LYS ALA LEU TYR ASN PHE ALA THR MET 0.486111 0.69697
22 ACE ALC ARG ALA MET CY1 SER LEU NH2 0.485915 0.793651
23 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.485294 0.793103
24 ACE VAL PHE PHE ALA GLU ASP NH2 0.479675 0.631579
25 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.479452 0.803279
26 GLU LEU LYS ARG LYS MET ILE TYR MET 0.479167 0.9
27 CYS VAL PHE MET 0.478632 0.745455
28 THR ASN GLU PHE ALA PHE 0.475 0.603448
29 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.472222 0.793651
30 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.468085 0.761905
31 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.467626 0.645161
32 THR TYR PHE ALA VAL LEU MET VAL SER 0.465278 0.630769
33 LYS ALA VAL PHE ASN PHE ALA THR MET 0.464286 0.730159
34 VAL MET ALA PRO ARG THR LEU PHE LEU 0.461538 0.746479
35 LEU PRO PHE GLU LYS SER THR VAL MET 0.461538 0.652778
36 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.46 0.606061
37 GLN VAL ASN PHE LEU GLY LYS 0.459854 0.758621
38 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.459259 0.875
39 ALA VAL TYR ASN PHE ALA THR MET 0.457143 0.636364
40 ACE MET GLU GLU VAL PHE 0.456 0.781818
41 MET ABA LEU ARG MET THR ALA VAL MET 0.455882 0.816667
42 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.455172 0.68254
43 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.452229 0.6
44 LYS ALA VAL TYR ASN PHE ALA THR MET 0.452055 0.69697
45 GLU LEU ASN ARG LYS MET ILE TYR MET 0.45098 0.857143
46 ALA ARG THR GLU LEU TYR ARG SER LEU 0.450704 0.765625
47 ASP ALA GLU PHE ARG HIS ASP SER 0.447552 0.730159
48 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.447154 0.631579
49 PHE LEU GLU LYS 0.446281 0.759259
50 MET CYS LEU ARG MET THR ALA VAL MET 0.446043 0.816667
51 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.443038 0.666667
52 LYS ALA VAL TYR ASN LEU ALA THR MET 0.442177 0.71875
53 THR PHE GLN ALA PSA LEU ARG GLU 0.441558 0.777778
54 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.440559 0.615385
55 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.439024 0.753623
56 PHE LEU ALA TYR LYS 0.438462 0.655738
57 ASP ALA GLU PHE ARG HIS ASP 0.437956 0.730159
58 GLY ASP GLU VAL LYS VAL PHE ARG 0.43662 0.875
59 PHE GLU ALA ASN GLY ASN LEU ILE 0.43662 0.672131
60 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.436242 0.803279
61 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.435374 0.8
62 ARG PRO MET THR PHE LYS GLY ALA LEU 0.433735 0.760563
63 MET CYS LEU ARG NLE THR ALA VAL MET 0.433566 0.803279
64 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.433333 0.727273
65 THR LYS CYS VAL PHE MET 0.432836 0.75
66 GLU VAL ASN 1OL ALA GLU PHE 0.430556 0.677966
67 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.42953 0.803279
68 LEU GLU PHE GLN GLY 0.428571 0.763636
69 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.427536 0.68254
70 ACE GLN LEU ALA LEU PHE 0.427419 0.690909
71 SER ILE ILE ASN PHE GLU LYS LEU 0.425532 0.693548
72 GLU ILE ILE ASN PHE GLU LYS LEU 0.425532 0.741379
73 LEU PRO PHE ASP ARG THR THR ILE MET 0.423313 0.75
74 GLU THR VAL ARG PHE GLN SER ASP 0.422819 0.770492
75 SER LEU PHE ASN THR ILE ALA VAL LEU 0.422535 0.619048
76 LYS MET ASN THR GLN PHE THR ALA VAL 0.421769 0.770492
77 GLU ASN LEU TYR PHE GLN 0.421053 0.609375
78 LYS VAL LEU PHE LEU ASP GLY 0.421053 0.75
79 LEU GLU LYS ALA ARG GLY SER THR TYR 0.420382 0.769231
80 PRO GLU SEP LEU GLU SER CYS PHE 0.42029 0.61194
81 SER ILE ILE GLY PHE GLU LYS LEU 0.41958 0.688525
82 GLU LEU ASP 1OL VAL GLU PHE 0.41958 0.684211
83 ASP GLU LEU GLU ILE LYS ALA TYR 0.41958 0.688525
84 GLY LEU MET TRP LEU SER TYR PHE VAL 0.419355 0.611111
85 PHE ARG TYR LEU GLY 0.419118 0.774194
86 VAL ASN ASP ILE PHE GLU ALA ILE 0.41844 0.633333
87 SER LEU PHE ASN THR VAL ALA THR LEU 0.417266 0.612903
88 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.417178 0.691176
89 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.416107 0.776119
90 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.415584 0.862069
91 ACE GLN LEU ASP ALA PHE 0.415385 0.678571
92 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.414474 0.617647
93 VAL ALA PHE ARG SER 0.412214 0.789474
94 GLU LEU LYS TPO GLU ARG TYR 0.412162 0.724638
95 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.411348 0.672131
96 ARG ARG PHE AIB ALA MET LEU ALA 0.410959 0.87931
97 ARG ABA VAL ILE PHE ALA ASN ILE 0.409722 0.827586
98 SER ARG MET GLU GLU VAL ASP 0.409449 0.683333
99 ARG TYR GLY PHE VAL ALA ASN PHE 0.409396 0.723077
100 ARG ABA PHE ILE PHE ALA ASN ILE 0.408451 0.783333
101 ALA ILE PHE GLN SER SER MET THR LYS 0.408163 0.758065
102 SER GLU LEU GLU ILE LYS ARG TYR 0.408163 0.78125
103 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.406667 0.790323
104 SER SER ARG LYS GLU TYR TYR ALA 0.406015 0.786885
105 PHE LEU SER TYR LYS 0.406015 0.630769
106 ACE ALC ARG MPQ MET ALA SER TBG NH2 0.405229 0.746269
107 GLY ARG PHE GLN VAL THR 0.40458 0.818182
108 ASP ALA ASP GLU TYR LEU 0.40458 0.606557
109 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.404412 0.75
110 PRO LEU GLU PSA ARG LEU 0.403974 0.78125
111 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.402985 0.655172
112 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.402685 0.7
113 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.402439 0.630137
114 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.401316 0.761905
115 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.4 0.625
116 ASP PHE GLU GLU ILE 0.4 0.660714
117 THR TYR LYS PHE PHE GLU GLN 0.4 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
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