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 253 families.
1 3OUD - ARG VAL LEU PHE GLU ALA MET n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3OUD - ARG VAL LEU PHE GLU ALA MET n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 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: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG VAL LEU PHE GLU ALA MET 1 1
2 PHE TYR ARG ALA LEU MET 0.592308 0.836066
3 LEU PRO PHE GLU ARG ALA THR VAL MET 0.541936 0.771429
4 VAL GLN GLN GLU SER SER PHE VAL MET 0.511628 0.75
5 SER GLU ILE GLU PHE ALA ARG LEU 0.503597 0.8
6 SER SER ILE GLU PHE ALA ARG LEU 0.503546 0.786885
7 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.503497 0.786885
8 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.5 0.725806
9 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.5 0.761905
10 LEU PRO PHE GLU ARG ALA THR ILE MET 0.496894 0.760563
11 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.496732 0.716418
12 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.492537 0.66129
13 LYS ALA ARG VAL LEU ALA GLU ALA MET 0.488889 0.907407
14 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.488889 0.907407
15 ASP ALA GLU PHE ARG HIS ASP 0.48855 0.836364
16 ALA GLN PHE SER ALA SER ALA SER ARG 0.484615 0.766667
17 ACE MET GLU GLU VAL PHE 0.483333 0.781818
18 GLY ASN PHE LEU GLN SER ARG 0.481752 0.774194
19 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.480263 0.777778
20 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.47973 0.803279
21 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.478873 0.609375
22 GLU LEU ARG ARG LYS MET MET TYR MET 0.478571 0.9
23 SER LEU ARG PHE LEU TYR GLU GLY 0.468085 0.727273
24 ACE VAL PHE PHE ALA GLU ASP NH2 0.467742 0.649123
25 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.467626 0.793103
26 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.462585 0.793651
27 VAL MET ALA PRO ARG THR LEU PHE LEU 0.462025 0.746479
28 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.461538 0.761905
29 THR TYR PHE ALA VAL LEU MET VAL SER 0.455172 0.646154
30 LYS ALA LEU TYR ASN PHE ALA THR MET 0.453333 0.712121
31 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.452055 0.714286
32 ALA ARG THR GLU LEU TYR ARG SER LEU 0.451389 0.765625
33 GLU LEU LYS ARG LYS MET ILE TYR MET 0.450331 0.9
34 GLN VAL ASN PHE LEU GLY LYS 0.45 0.758621
35 ASP ALA GLU PHE ARG HIS ASP SER 0.448276 0.730159
36 ALA VAL TYR ASN PHE ALA THR MET 0.446809 0.636364
37 CYS VAL PHE MET 0.446281 0.763636
38 THR PHE GLN ALA PSA LEU ARG GLU 0.442308 0.777778
39 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.440994 0.666667
40 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.439716 0.875
41 LYS ALA VAL PHE ASN PHE ALA THR MET 0.434483 0.746032
42 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.431373 0.803279
43 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.431373 0.621212
44 MET ABA LEU ARG MET THR ALA VAL MET 0.429577 0.816667
45 GLY ASP GLU VAL LYS VAL PHE ARG 0.428571 0.875
46 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.427632 0.803279
47 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.426667 0.8
48 ACE GLN LEU ALA LEU PHE 0.42623 0.690909
49 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.426035 0.753623
50 ACE GLN ALA ASP LEU PHE 0.425197 0.678571
51 GLU LEU ASN ARG LYS MET ILE TYR MET 0.425 0.857143
52 LYS ALA VAL TYR ASN PHE ALA THR MET 0.421053 0.712121
53 MET CYS LEU ARG MET THR ALA VAL MET 0.42069 0.816667
54 LEU PRO PHE GLU LYS SER THR VAL MET 0.419753 0.666667
55 LEU GLU LYS ALA ARG GLY SER THR TYR 0.41875 0.769231
56 ARG PRO MET THR PHE LYS GLY ALA LEU 0.418605 0.760563
57 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.41844 0.761905
58 ACE GLN LEU ASP ALA PHE 0.417323 0.678571
59 PHE GLU ALA ASN GLY ASN LEU ILE 0.416667 0.672131
60 PHE ARG TYR LEU GLY 0.416058 0.774194
61 THR LYS CYS VAL PHE MET 0.416058 0.766667
62 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.414966 0.630769
63 PRO LEU GLU PSA ARG LEU 0.414474 0.78125
64 ACE PHE ASP GLU MET GLU GLU CYS 0.414062 0.754386
65 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.414013 0.862069
66 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.413174 0.628571
67 MET CYS LEU ARG NLE THR ALA VAL MET 0.412162 0.803279
68 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.408451 0.698413
69 PHE LEU ALA TYR LYS 0.407407 0.688525
70 GLU THR VAL ARG PHE GLN SER ASP 0.406667 0.783333
71 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.406015 0.622951
72 LYS ALA VAL TYR ASN LEU ALA THR MET 0.405229 0.734375
73 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.405229 0.617647
74 ACE GLU ALA GLN THR ARG LEU 0.404412 0.75
75 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.403846 0.742424
76 LEU GLU PHE GLN GLY 0.403101 0.763636
77 GLY ARG PHE GLN VAL THR 0.402878 0.793103
78 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.402878 0.75
79 ACE ALA ARG THR GLU VAL TYR NH2 0.401408 0.758065
80 ARG TYR GLY PHE VAL ALA ASN PHE 0.401316 0.723077
81 0Q4 0.401316 0.894737
82 GLY LEU MET TRP LEU SER TYR PHE VAL 0.401274 0.625
83 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.401198 0.671233
84 LEU PRO PHE ASP ARG THR THR ILE MET 0.401198 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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