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([...
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 218 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 176 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 143 families.
1 3OU1 - LYS VAL LEU PHE LEU ASP GLY n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: LYS VAL LEU PHE LEU ASP GLY; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS VAL LEU PHE LEU ASP GLY 1 1
2 GLU THR PHE TYR VAL ASP GLY 0.609091 0.759259
3 LYS VAL ILE THR PHE ILE ASP LEU 0.565217 0.84
4 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.557377 0.84
5 GLU THR LEU LEU ASP LEU ASP PHE LEU GLU 0.543689 0.804348
6 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.542636 0.814815
7 LYS LEU LEU PHE 0.525773 0.863636
8 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.52381 0.736842
9 ASP ASP LEU TYR GLY 0.514563 0.82
10 GLN VAL ASN PHE LEU GLY LYS 0.508333 0.916667
11 LYS ALC LYS 0.505376 0.8
12 PHE ARG TYR LEU GLY 0.5 0.724138
13 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.496183 0.677419
14 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.495868 0.788462
15 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.495575 0.829787
16 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.491935 0.803922
17 LYS ALA VAL PHE ASN PHE ALA THR MET 0.488 0.736842
18 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.488 0.759259
19 PHE LEU SER TYR LYS 0.486726 0.777778
20 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.484615 0.716667
21 GLU LEU ASP 1OL VAL GLU PHE 0.483871 0.869565
22 SER LEU PHE ASN THR VAL ALA THR LEU 0.483333 0.730769
23 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.48062 0.745455
24 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.48062 0.639344
25 LYS ALA LEU TYR ASN PHE ALA THR MET 0.477273 0.7
26 ASP ASP MET GLY PHE GLY LEU PHE ASP 0.477064 0.891304
27 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.477064 0.891304
28 SER LEU PHE ASN THR ILE ALA VAL LEU 0.475806 0.735849
29 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.472441 0.745455
30 GLU THR LEU LEU ASP LEU ASP PHE ASP PRO 0.471545 0.716667
31 LEU VAL THR LEU VAL PHE VAL 0.468468 0.708333
32 GLU ILE ILE ASN PHE GLU LYS LEU 0.467742 0.857143
33 GLU ASN LEU TYR PHE GLN 0.465517 0.722222
34 MET PHE SER ILE ASP ASN ILE LEU ALA 0.465116 0.701754
35 ALA LEU ASP LEU PHE 0.463918 0.818182
36 LYS ALA VAL TYR ASN PHE ALA THR MET 0.462121 0.7
37 LYS ALA VAL TYR ASN LEU ALA THR MET 0.462121 0.724138
38 PHE LEU ALA TYR LYS 0.46087 0.784314
39 GLY ASP GLU VAL LYS VAL PHE ARG 0.456693 0.826923
40 SER ILE ILE ASN PHE GLU LYS LEU 0.456 0.826923
41 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.456 0.745455
42 GLU LEU ASP LYS TYR ALA SER 0.454545 0.826923
43 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.454545 0.705882
44 GLU LEU ASP LYS TRP ALA GLY 0.452381 0.811321
45 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.451613 0.784314
46 LYS PHE LYS 0.44898 0.733333
47 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.447154 0.803922
48 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.44697 0.649123
49 PHE LEU GLU LYS 0.444444 0.931818
50 ARG GLN ALA ASN PHE LEU GLY LYS 0.444444 0.854167
51 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.443548 0.836735
52 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.440298 0.701754
53 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.44 0.877551
54 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.439716 0.7
55 CYS VAL PHE MET 0.439252 0.755102
56 GLU GLN TYR LYS PHE TYR SER VAL 0.439024 0.75
57 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.438462 0.759259
58 SER ILE ILE GLY PHE GLU LYS LEU 0.4375 0.897959
59 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.437037 0.724138
60 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.436508 0.826923
61 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.434783 0.711864
62 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.434109 0.745455
63 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.433824 0.754386
64 GLU THR LEU GLU ASP SER VAL PHE 0.432692 0.755102
65 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.432624 0.644068
66 ARG ARG LEU ILE PHE NH2 0.432203 0.716981
67 ACE VAL PHE PHE ALA GLU ASP NH2 0.429825 0.804348
68 ILE ASP TRP PHE ASP GLY LYS ASP 0.42963 0.781818
69 LYS LEU VAL GLN LEU LEU THR THR THR 0.428571 0.78
70 LYS MET ASN THR GLN PHE THR ALA VAL 0.428571 0.75
71 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.428571 0.714286
72 LYS ILE LEU GLY PRV VAL PHE PRQ VAL 0.424528 0.851064
73 LYS VAL LYS 0.423913 0.8
74 TYR VAL ASP GLY ALA 0.423423 0.8
75 PHE GLU ALA ASN GLY ASN LEU ILE 0.423077 0.84
76 GLY ASN PHE LEU GLN SER ARG 0.421875 0.754386
77 ARG VAL LEU PHE GLU ALA MET 0.421053 0.75
78 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.421053 0.911111
79 ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN 0.421053 0.829787
80 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.42029 0.754386
81 ASP SEP TYR GLU VAL LEU ASP LEU 0.419118 0.65
82 ASP GLU ASP LYS TRP ASP ASP PHE 0.418033 0.703704
83 THR LYS CYS VAL PHE MET 0.418033 0.792453
84 PHE PRO THR LYS ASP VAL ALA LEU 0.417266 0.716667
85 ARG ABA VAL ILE PHE ALA ASN ILE 0.415385 0.777778
86 CYS THR PHE LYS THR LYS THR ASN 0.415254 0.773585
87 ILE ASP TRP PHE ASP GLY LYS GLU 0.414286 0.781818
88 PHE LEU SER THR LYS 0.413793 0.82
89 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.413534 0.722222
90 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.413534 0.698413
91 LYS THR LYS LEU LEU 0.413462 0.77551
92 LYS ALA SER VAL GLY 0.413462 0.8125
93 ACE GLN ALC ASP LEU ZCL 0.412698 0.690909
94 THR LYS ASN TYR LYS GLN PHE SER VAL 0.412698 0.736842
95 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.412698 0.854167
96 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.412587 0.605634
97 LEU GLU PHE GLN GLY 0.412281 0.933333
98 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.412162 0.7
99 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.410596 0.641791
100 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.409722 0.704918
101 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.409722 0.704918
102 VAL VAL SER HIS PHE ASN ASP 0.409449 0.633333
103 LYS LEU LYS 0.408602 0.822222
104 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.408163 0.666667
105 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.407692 0.773585
106 CYS VAL ASN GLY SER CYS PHE THR VAL 0.407692 0.754717
107 ASP PHE SER ILE 0.407407 0.74
108 PHE GLU ASP ASN PHE VAL PRO 0.40625 0.704918
109 GLU VAL ASN 1OL ALA GLU PHE 0.406015 0.816327
110 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.405594 0.646154
111 GLY LEU MET TRP LEU SER TYR PHE VAL 0.405594 0.65625
112 THR PHE LYS LYS THR ASN 0.405172 0.769231
113 ALA LEU ASP LYS TRP ASP 0.404959 0.792453
114 SER LEU TYR LEU THR VAL ALA THR LEU 0.404959 0.698113
115 ARG TYR GLY PHE VAL ALA ASN PHE 0.404412 0.7
116 ARG ABA PHE ILE PHE ALA ASN ILE 0.403101 0.732143
117 CYS THR GLU LEU LYS LEU SER ASP TYR 0.402985 0.796296
118 ALA ARG LYS LEU ASP 0.401869 0.769231
119 SER LEU TYR ASN THR VAL ALA THR LEU 0.401575 0.690909
120 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.40146 0.719298
121 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.40146 0.711864
122 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.401361 0.666667
123 THR LYS ASN TYR LYS GLN THR SER VAL 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
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