Structure of PDB 8gea Chain R Binding Site BS01

Receptor Information
>8gea Chain R (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACAD
LVMGLAVVPFGAAHILTKTWTFGNFWCEFWTSIDVLCVTASIETLCVIAV
DRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQ
EAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQ
LQKIDKSEGRHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVY
ILLNWIGYVNSGFNPLIYCRSPDFRIAFQELL
Ligand information
Ligand IDG1I
InChIInChI=1S/C11H15NO3/c1-12-8-4-2-7-6(10(8)14)3-5-9(13)11(7)15/h3,5,8,10,12-15H,2,4H2,1H3/t8-,10-/m1/s1
InChIKeyVJBMHARWYAGTQQ-PSASIEDQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC1CCc2c(ccc(c2O)O)C1O
CACTVS 3.385CN[C@@H]1CCc2c(O)c(O)ccc2[C@H]1O
CACTVS 3.385CN[CH]1CCc2c(O)c(O)ccc2[CH]1O
OpenEye OEToolkits 2.0.7CN[C@@H]1CCc2c(ccc(c2O)O)[C@H]1O
FormulaC11 H15 N O3
Name(5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
ChEMBL
DrugBank
ZINC
PDB chain8gea Chain R Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gea Time-resolved cryo-EM of G protein activation by a GPCR
Resolution3.5 Å
Binding residue
(original residue number in PDB)		D113 V117 F193 S203 F289 Y308 N312
Binding residue
(residue number reindexed from 1)		D84 V88 F164 S174 F231 Y250 N254
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004935 adrenergic receptor activity
GO:0004941 beta2-adrenergic receptor activity
Biological Process
GO:0006940 regulation of smooth muscle contraction
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0097746 blood vessel diameter maintenance
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:8gea, PDBe:8gea, PDBj:8gea
PDBsum8gea
PubMed38480881
UniProtP07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

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