Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OLC A:2404;
A:2403;
A:2402;
A:2406;
A:2405;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
1PE A:2407;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
DMS A:2408;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
2YB A:2401;
Valid;
none;
Kd = 16 nM
524.625 C29 H32 O7 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: 2YB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 2YB 1 1
2 MK6 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: 25
This union binding pocket(no: 1) in the query (biounit: 4phu.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BO4 FLC 0.002573 0.43569 1.76322
2 3IHB TRS 0.02001 0.42312 1.83299
3 3TKA CTN 0.01354 0.4234 2.01729
4 4RJK PYR 0.01087 0.43785 2.03666
5 4M51 BEZ 0.004261 0.433 3.0445
6 1SC3 MLI 0.004197 0.43331 3.37079
7 1HFA PIO 0.002883 0.40393 3.46232
8 3R51 MMA 0.006051 0.43345 3.75
9 3MAG 3MA 0.0192 0.41623 4.23453
10 3U7Y FLC 0.03766 0.41257 4.28571
11 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.008176 0.41976 4.42177
12 1HSJ GLC 0.0003656 0.51683 4.68432
13 4QVH FLC 0.00377 0.43004 4.68432
14 2YD6 FLC 0.03415 0.41394 5.18868
15 2CW6 3HG 0.02627 0.4022 5.36913
16 3QDT A2G GAL 0.003902 0.43478 5.59441
17 3QDY A2G GAL 0.003939 0.43459 5.59441
18 3QDW A2G 0.006323 0.43252 5.59441
19 1JGS SAL 0.01914 0.4246 6.52174
20 1H8G CHT 0.04105 0.40659 7.36842
21 3S9K CIT 0.0003104 0.53773 8.47458
22 1BTN I3P 0.01504 0.43185 10.3774
23 2XI7 XI7 0.04097 0.40664 10.8696
24 1Y1A GSH 0.0246 0.42316 13.1148
25 1JAC AMG 0.03563 0.40236 25
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