Structure of PDB 8ejc Chain R Binding Site BS01

Receptor Information
>8ejc Chain R (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPPQLSFGLYVAAFALGFPLNVLAIRGATAHARLRLTPSLVYALNLGCS
DLLLTVSLPLKAVEALASGAWPLPASLCPVFAVAHFFPLYAGGGFLAALS
AGRYLGAAFPLGYQAFRRPCYSWGVCAAIWALVLCHLGLVFGLEAPGTSL
GINTPVNGSPVCLEAWDPASAGPARFSLSLLLFFLPLAITAFCYVGCLRA
LARSGLTHRRKLRAAWVAGGALLTLLLCVGPYNASNVASFLYPNLGGSWR
KLGLITGAWSVVLNPLVTGYL
Ligand information
Ligand ID2YB
InChIInChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
InChIKeyBZCALJIHZVNMGJ-HSZRJFAPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(C)CCCOc1cc(c(c(c1)C)c2cccc(c2)COc4ccc3c(OCC3CC(=O)O)c4)C
CACTVS 3.385Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[C@@H](COc4c3)CC(O)=O)c2
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)OC[C@H]4CC(=O)O)C)OCCCS(=O)(=O)C
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1c2cccc(c2)COc3ccc4c(c3)OCC4CC(=O)O)C)OCCCS(=O)(=O)C
CACTVS 3.385Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[CH](COc4c3)CC(O)=O)c2
FormulaC29 H32 O7 S
Name[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
ChEMBLCHEMBL1829174
DrugBankDB12491
ZINCZINC000068208039
PDB chain8ejc Chain R Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ejc Molecular mechanism of fatty acid activation of FFAR1.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		P80 F87 L138 V141 F142 L158 L171 R183 Y240
Binding residue
(residue number reindexed from 1)		P79 F86 L137 V140 F141 L150 L163 R175 Y232
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0008289 lipid binding
GO:0045125 bioactive lipid receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007200 phospholipase C-activating G protein-coupled receptor signaling pathway
GO:0007204 positive regulation of cytosolic calcium ion concentration
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0030073 insulin secretion
GO:0032024 positive regulation of insulin secretion
GO:0032691 negative regulation of interleukin-1 beta production
GO:0042593 glucose homeostasis
GO:0051928 positive regulation of calcium ion transport
GO:0070542 response to fatty acid
GO:0099105 ion channel modulating, G protein-coupled receptor signaling pathway
GO:1990806 ligand-gated ion channel signaling pathway
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ejc, PDBe:8ejc, PDBj:8ejc
PDBsum8ejc
PubMed37216523
UniProtO14842|FFAR1_HUMAN Free fatty acid receptor 1 (Gene Name=FFAR1)

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