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Receptor
PDB id Resolution Class Description Source Keywords
5TZR 2.2 Å EC: 3.2.1.17 GPR40 IN COMPLEX WITH PARTIAL AGONIST MK-8666 HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 FFAR1 PARTIAL AGONIST FATTY ACID BINDING PROTEIN-HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE COOPERATIVE ALLOSTERIC ACT OF THE FREE FATTY ACID RECEPTOR GPR40. NAT. STRUCT. MOL. BIOL. V. 24 570 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:2401;
Invalid;
none;
submit data
22.99 Na [Na+]
1PE A:2412;
A:2413;
Invalid;
Invalid;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
OLC A:2404;
A:2408;
A:2406;
A:2407;
A:2409;
A:2410;
A:2411;
A:2405;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
MLI A:2403;
Valid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
MK6 A:2402;
Valid;
none;
submit data
521.625 C29 H31 N O6 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PHU 2.33 Å EC: 3.2.1.17 CRYSTAL STRUCTURE OF HUMAN GPR40 BOUND TO ALLOSTERIC AGONIST HOMO SAPIENS, ENTEROBACTERIA PHAGE T4 GPR40 FATTY ACID BINDING PROTEIN CLASS A G-PROTEIN COUPLERECEPTOR TYPE II DIABETES TAK-875 FASIGLIFAM FATTY ACIDPROTEIN-HYDROLASE COMPLEX
Ref.: HIGH-RESOLUTION STRUCTURE OF THE HUMAN GPR40 RECEPT TO ALLOSTERIC AGONIST TAK-875. NATURE V. 513 124 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4PHU Kd = 16 nM 2YB C29 H32 O7 S Cc1cc(cc(c....
2 5TZR - MLI C3 H2 O4 C(C(=O)[O-....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4PHU Kd = 16 nM 2YB C29 H32 O7 S Cc1cc(cc(c....
2 5TZR - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2RH1 - CAU C18 H22 N2 O2 CC(C)NC[C@....
2 5D5A - N9S C12 H22 O11 C([C@@H]1[....
3 3ODU - ITD C21 H34 N4 S2 CC1(CN2C(=....
4 5X93 ic50 = 150 nM K87 C36 H38 N6 O6 S Cc1cccc(c1....
5 4PHU Kd = 16 nM 2YB C29 H32 O7 S Cc1cc(cc(c....
6 5TZR - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 OXL 0.416667 0.642857
Ligand no: 2; Ligand: MK6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MK6 1 1
2 2YB 0.512821 0.80597
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PHU; Ligand: 2YB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4phu.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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