Structure of PDB 8jhn Chain D Binding Site BS01

Receptor Information
>8jhn Chain D (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHFLEIDKKNCCVFRDDFIVKVLPPVLGLEFIFGLLGNGLALWIFKSSRI
FLFNLAVADFLLIICLPFLMDNYVRRWDWKFGDIPCRLMLFMLAMNRQGS
IIFLTVVAVDRYFRVVHPHHALNSNRTAAIISCLLWGITIGLTVHLLKKK
MPIQNGGANLCSSFSICHTFQWHEAMFLLEFFLPLGIILFCSARIIWSLR
QRQMDRHAKIKRAITFIMVVAIVFVICFLPSVVVRIRIFWLLHTSGTQNC
EVYRSVDLAFFITLSFTYMNSMLDPVVYYFSSPSFPNFF
Ligand information
Ligand IDUR9
InChIInChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
InChIKeyNKHAVTQWNUWKEO-NSCUHMNNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)C=CC(=O)O
OpenEye OEToolkits 2.0.7COC(=O)/C=C/C(=O)O
CACTVS 3.385COC(=O)\C=C\C(O)=O
CACTVS 3.385COC(=O)C=CC(O)=O
FormulaC5 H6 O4
Name(E)-4-methoxy-4-oxidanylidene-but-2-enoic acid;
Monomethyl fumarate
ChEMBL
DrugBank
ZINC
PDB chain8jhn Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jhn Structure-guided engineering of biased-agonism in the human niacin receptor via single amino acid substitution
Resolution3.75 Å
Binding residue
(original residue number in PDB)		Y87 W91 L107 R111 Y284
Binding residue
(residue number reindexed from 1)		Y73 W77 L93 R97 Y268
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0070553 nicotinic acid receptor activity
Biological Process
GO:0001781 neutrophil apoptotic process
GO:0006915 apoptotic process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0033031 positive regulation of neutrophil apoptotic process
GO:0050995 negative regulation of lipid catabolic process
GO:0070165 positive regulation of adiponectin secretion
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030054 cell junction

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jhn, PDBe:8jhn, PDBj:8jhn
PDBsum8jhn
PubMed38431681
UniProtP08173|ACM4_HUMAN Muscarinic acetylcholine receptor M4 (Gene Name=CHRM4);
Q8TDS4|HCAR2_HUMAN Hydroxycarboxylic acid receptor 2 (Gene Name=HCAR2)

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