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 312 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 261 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 214 families.
1 3OUD - ARG VAL LEU PHE GLU ALA MET n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ARG VAL LEU PHE GLU ALA MET; Similar ligands found: 86
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 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.5 0.761905
9 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.5 0.725806
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 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.496504 0.774194
13 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.492537 0.66129
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 PHE GLU ASP LEU ARG VAL SER SER PHE 0.486111 0.774194
17 ALA GLN PHE SER ALA SER ALA SER ARG 0.484615 0.766667
18 ACE MET GLU GLU VAL PHE 0.483333 0.781818
19 GLY ASN PHE LEU GLN SER ARG 0.481752 0.774194
20 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.480263 0.777778
21 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.47973 0.803279
22 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.478873 0.609375
23 GLU LEU ARG ARG LYS MET MET TYR MET 0.478571 0.9
24 SER GLY ILE PHE LEU GLU THR SER 0.469231 0.645161
25 SER LEU ARG PHE LEU TYR GLU GLY 0.468085 0.727273
26 ACE VAL PHE PHE ALA GLU ASP NH2 0.467742 0.649123
27 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.467626 0.774194
28 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.467626 0.793103
29 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.462585 0.793651
30 VAL MET ALA PRO ARG THR LEU PHE LEU 0.462025 0.746479
31 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.461538 0.761905
32 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.456522 0.650794
33 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.452055 0.650794
34 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.452055 0.714286
35 ALA ARG THR GLU LEU TYR ARG SER LEU 0.451389 0.765625
36 GLU LEU LYS ARG LYS MET ILE TYR MET 0.450331 0.9
37 GLN VAL ASN PHE LEU GLY LYS 0.45 0.758621
38 ASP ALA GLU PHE ARG HIS ASP SER 0.448276 0.730159
39 ALA VAL TYR ASN PHE ALA THR MET 0.446809 0.636364
40 CYS VAL PHE MET 0.446281 0.763636
41 THR PHE GLN ALA PSA LEU ARG GLU 0.442308 0.777778
42 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.440994 0.666667
43 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.439716 0.875
44 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.431507 0.75
45 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.431507 0.630769
46 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.431373 0.621212
47 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.431373 0.803279
48 MET ABA LEU ARG MET THR ALA VAL MET 0.429577 0.816667
49 GLY ASP GLU VAL LYS VAL PHE ARG 0.428571 0.875
50 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.427632 0.803279
51 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.426667 0.8
52 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.426035 0.753623
53 GLU LEU ASN ARG LYS MET ILE TYR MET 0.425 0.857143
54 MET CYS LEU ARG MET THR ALA VAL MET 0.42069 0.816667
55 LEU PRO PHE GLU LYS SER THR VAL MET 0.419753 0.666667
56 LEU GLU LYS ALA ARG GLY SER THR TYR 0.41875 0.769231
57 ARG PRO MET THR PHE LYS GLY ALA LEU 0.418605 0.760563
58 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.41844 0.761905
59 PHE GLU ALA ASN GLY ASN LEU ILE 0.416667 0.672131
60 THR LYS CYS VAL PHE MET 0.416058 0.766667
61 PHE ARG TYR LEU GLY 0.416058 0.774194
62 PRO LEU GLU PSA ARG LEU 0.414474 0.78125
63 ACE PHE ASP GLU MET GLU GLU CYS 0.414062 0.754386
64 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.414013 0.862069
65 ALA ALA TRP LEU PHE GLU ALA 0.413793 0.603175
66 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.413174 0.628571
67 PHE LEU GLU LYS 0.412698 0.796296
68 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.412214 0.622951
69 MET CYS LEU ARG NLE THR ALA VAL MET 0.412162 0.803279
70 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.408759 0.75
71 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.408451 0.698413
72 PHE LEU ALA TYR LYS 0.407407 0.688525
73 GLU THR VAL ARG PHE GLN SER ASP 0.406667 0.783333
74 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.405229 0.617647
75 ACE GLU ALA GLN THR ARG LEU 0.404412 0.75
76 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.403846 0.742424
77 LEU GLU PHE GLN GLY 0.403101 0.763636
78 ACE ALA ARG THR GLU VAL TYR NH2 0.401408 0.758065
79 0Q4 0.401316 0.894737
80 ARG TYR GLY PHE VAL ALA ASN PHE 0.401316 0.723077
81 GLY LEU MET TRP LEU SER TYR PHE VAL 0.401274 0.625
82 LEU PRO PHE ASP ARG THR THR ILE MET 0.401198 0.75
83 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.401198 0.671233
84 SER ASP TYR GLN ARG LEU 0.4 0.8
85 ASP ALA ASP GLU GLU ASP PHE 0.4 0.649123
86 PRO GLU SEP LEU GLU SER CYS PHE 0.4 0.626866
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG VAL LEU PHE GLU ALA MET; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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