Receptor
PDB id Resolution Class Description Source Keywords
3OU1 1.8 Å EC: 3.-.-.- MDR769 HIV-1 PROTEASE COMPLEXED WITH RH/IN HEPTA-PEPTIDE HUMAN IMMUNODEFICIENCY VIRUS 1 MDR HIV-1 PROTEASE INHIBITOR DRUG RESISTANCE SUBSTRATE ENHIV-1 PROTEASE PROTEASE SUBSTRATE PEPTIDE HYDROLASE HYDPEPTIDE 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
LYS VAL LEU PHE LEU ASP GLY P:3;
 Valid;
 none;
 submit data
790.96 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OU1 1.8 Å EC: 3.-.-.- MDR769 HIV-1 PROTEASE COMPLEXED WITH RH/IN HEPTA-PEPTIDE HUMAN IMMUNODEFICIENCY VIRUS 1 MDR HIV-1 PROTEASE INHIBITOR DRUG RESISTANCE SUBSTRATE ENHIV-1 PROTEASE PROTEASE SUBSTRATE PEPTIDE HYDROLASE HYDPEPTIDE 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 3OU1 - LYS VAL LEU PHE LEU ASP GLY 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 3OU1 - LYS VAL LEU PHE LEU ASP GLY 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 3OU1 - LYS VAL LEU PHE LEU ASP GLY n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LYS VAL LEU PHE LEU ASP GLY; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS VAL LEU PHE LEU ASP GLY 1 1
2 LYS VAL ILE THR PHE ILE ASP LEU 0.586207 0.862745
3 GLU THR PHE TYR VAL ASP GLY 0.575221 0.763636
4 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.56 0.88
5 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.545455 0.833333
6 GLN VAL ASN PHE LEU GLY LYS 0.516393 0.9375
7 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.515152 0.781818
8 LYS LEU LEU PHE 0.51 0.888889
9 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.503817 0.754386
10 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.5 0.709677
11 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.486957 0.851064
12 PHE LEU SER TYR LYS 0.482759 0.781818
13 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.481203 0.733333
14 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.48062 0.807692
15 GLU ILE ILE ASN PHE GLU LYS LEU 0.47619 0.897959
16 GLU LEU ASP 1OL VAL GLU PHE 0.472441 0.87234
17 PHE ARG TYR LEU GLY 0.466667 0.741379
18 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.464567 0.777778
19 LEU VAL THR LEU VAL PHE VAL 0.464286 0.714286
20 LYS VAL LEU SER LYS ILE PHE MYR 0.463768 0.849057
21 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.462687 0.741379
22 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.461538 0.763636
23 PHE LEU ALA TYR LYS 0.457627 0.807692
24 CYS ASP PTR ALA ASN PHE LYS 0.457143 0.87234
25 SER LEU PHE ASN THR VAL ALA THR LEU 0.456 0.75
26 PHE LEU GLU LYS 0.454545 0.955556
27 PHE GLU ASP LEU ARG VAL SER SER PHE 0.451852 0.741379
28 GLU ASN LEU TYR PHE GLN 0.45 0.740741
29 SER ILE ILE ASN PHE GLU LYS LEU 0.449612 0.846154
30 GLU LEU ASP LYS TYR ALA SER 0.448 0.830189
31 LYS PHE LYS 0.445545 0.76087
32 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.444444 0.807692
33 MET PHE SER ILE ASP ASN ILE LEU ALA 0.443609 0.719298
34 LYS LEU VAL VAL VAL ALA VAL GLY VAL 0.442478 0.888889
35 CYS VAL PHE MET 0.440367 0.76
36 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.4375 0.792453
37 ARG GLN ALA ASN PHE LEU GLY LYS 0.436975 0.875
38 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.436508 0.84
39 LYS VAL LYS 0.43617 0.826087
40 LYS LEU PHE SER PHE GLY GLY 0.434783 0.807692
41 LYS MET ASN THR GLN PHE THR ALA VAL 0.433824 0.785714
42 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.433628 0.711538
43 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.433071 0.88
44 GLY ASP GLU VAL LYS VAL PHE ARG 0.432836 0.846154
45 ILE ASP TRP PHE ASP GLY LYS ASP 0.431655 0.785714
46 THR LYS CYS VAL PHE MET 0.430894 0.796296
47 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.430657 0.645161
48 LYS LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.429825 0.869565
49 LYS LEU VAL VAL GLY ALA VAL GLY VAL 0.429825 0.869565
50 SER GLY ILE PHE LEU GLU THR SER 0.429752 0.788462
51 GLU GLN TYR LYS PHE TYR SER VAL 0.429688 0.767857
52 GLU LEU ASP LYS TRP ALA GLY 0.428571 0.814815
53 THR THR ALA PRO PHE LEU SER GLY LYS 0.427586 0.714286
54 PHE PRO THR LYS ASP VAL ALA LEU 0.426573 0.737705
55 LYS LEU VAL GLN LEU LEU THR THR THR 0.426087 0.82
56 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.425532 0.719298
57 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.425532 0.681818
58 CYS THR PHE LYS THR LYS THR ASN 0.425 0.792453
59 LYS THR LYS LEU LEU 0.424528 0.8
60 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.42446 0.77193
61 SER ILE ILE GLY PHE GLU LYS LEU 0.424242 0.9
62 PHE LEU SER THR LYS 0.423729 0.823529
63 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.421053 0.893617
64 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.421053 0.671642
65 THR PHE LYS LYS THR ASN 0.418803 0.807692
66 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.41791 0.75
67 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.417266 0.716667
68 ILE ASP TRP PHE ASP GLY LYS GLU 0.416667 0.785714
69 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.416667 0.763636
70 LYS LEU LYS 0.416667 0.847826
71 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.415493 0.721311
72 VAL VAL SER HIS PHE ASN ASP 0.414062 0.65
73 ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN 0.413793 0.851064
74 ACE VAL PHE PHE ALA GLU ASP NH2 0.413793 0.808511
75 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.413043 0.719298
76 LYS ILE LEU GLY PRV VAL PHE PRQ VAL 0.411765 0.847826
77 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.411348 0.741379
78 PHE GLU ALA ASN GLY ASN LEU ILE 0.409091 0.86
79 PHE GLU ASP LEU ARG LEU LEU SER PHE 0.409091 0.741379
80 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.408759 0.666667
81 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.408759 0.703125
82 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.408163 0.716667
83 THR LYS ASN TYR LYS GLN PHE SER VAL 0.407692 0.754386
84 ACE LEU PHE PHE GLK CF0 GLU 0.407407 0.72549
85 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.407143 0.77193
86 ILE ASN PHE ASP PHE ASN THR ILE 0.40678 0.672727
87 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.406667 0.68254
88 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.40625 0.875
89 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.405797 0.767857
90 LYS ALA SER VAL GLY 0.40566 0.816327
91 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.405594 0.728814
92 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.40458 0.763636
93 ALA LYS PHE ARG HIS ASP 0.40458 0.683333
94 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.40458 0.788462
95 CYS THR GLU LEU LYS LEU SER ASP TYR 0.404412 0.8
96 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.404412 0.716667
97 SER LEU PHE ASN THR ILE ALA VAL LEU 0.404412 0.735849
98 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.404255 0.789474
99 ASP PHE SER ILE 0.40367 0.745098
100 ALA LEU ASP LYS TRP ASP 0.401575 0.814815
101 CYS VAL ASN GLY SER CYS PHE THR VAL 0.401515 0.773585
102 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.4 0.709677
103 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.4 0.709677
104 ASP SEP TYR GLU VAL LEU ASP LEU 0.4 0.655738
105 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.4 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS VAL LEU PHE LEU ASP GLY; 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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