Structure of PDB 8j6r Chain R Binding Site BS01

Receptor Information
>8j6r Chain R (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHFLEIDKKNCCVFRDDFIVKVLPPVLGLEFIFGLLGNGLALWIFCFHLK
SWKSSRIFLFNLAVADFLLIICLPFLMDNYVRRWDWKFGDIPCRLMLFML
AMNRQGSIIFLTVVAVDRYFRVVHPHHALNKISNRTAAIISCLLWGITIG
LTVHLLKKKMPIQNGGANLCSSFSICHTFQWHEAMFLLEFFLPLGIILFC
SARIIWSLRQRQMDRHAKIKRAITFIMVVAIVFVICFLPSVVVRIRIFWL
LHTSGTQNCEVYRSVDLAFFITLSFTYMNSMLDPVVYYFSSPSFN
Ligand information
Ligand IDFI7
InChIInChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
InChIKeyCJHXBFSJXDUJHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(Cc1onc(n1)c2ccc(O)cn2)C(=O)NC3=C(CCCC3)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(Cc1nc(no1)c2ccc(cn2)O)C(=O)NC3=C(CCCC3)C(=O)O
FormulaC19 H22 N4 O5
Name2-[[2,2-dimethyl-3-[3-(5-oxidanylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]cyclohexene-1-carboxylic acid
ChEMBLCHEMBL1086657
DrugBank
ZINCZINC000034853422
PDB chain8j6r 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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PDB8j6r Orthosteric and allosteric modulation of human HCAR2 signaling complex.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		Y87 W91 L104 L107 R111 Q112 L158 H161 L162 S178 S179 H189 M192 L280 Y284
Binding residue
(residue number reindexed from 1)		Y80 W84 L97 L100 R104 Q105 L151 H154 L155 S171 S172 H182 M185 L273 Y277
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
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:8j6r, PDBe:8j6r, PDBj:8j6r
PDBsum8j6r
PubMed37993467
UniProtQ8TDS4|HCAR2_HUMAN Hydroxycarboxylic acid receptor 2 (Gene Name=HCAR2)

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