Structure of PDB 8jjo Chain F Binding Site BS01

Receptor Information
>8jjo Chain F (length=375) Species: 562,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACA
DLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIA
VDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATH
QEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKR
QLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKASPEMK
DFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLKFC
LKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIG
YVNSGFNPLIYSRSPDFRIAFQELL
Ligand information
Ligand IDJTZ
InChIInChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m0/s1
InChIKeyPAZJSJFMUHDSTF-AWEZNQCLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(c1ccccc1C\C=C)CC(O)CNC(C)C
OpenEye OEToolkits 1.7.0CC(C)NCC(COc1ccccc1CC=C)O
OpenEye OEToolkits 1.7.0CC(C)NC[C@@H](COc1ccccc1CC=C)O
CACTVS 3.370CC(C)NC[C@H](O)COc1ccccc1CC=C
CACTVS 3.370CC(C)NC[CH](O)COc1ccccc1CC=C
FormulaC15 H23 N O2
Name(2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol
ChEMBLCHEMBL1160734
DrugBank
ZINCZINC000000086599
PDB chain8jjo Chain F Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jjo A method for structure determination of GPCRs in various states.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		W109 D113 V114 V117 F193 W353 F356 F357 N360 N379
Binding residue
(residue number reindexed from 1)		W81 D85 V86 V89 F165 W321 F324 F325 N328 N347
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
GO:0005506 iron ion binding
GO:0009055 electron transfer activity
GO:0020037 heme binding
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:0022900 electron transport chain
GO:0097746 blood vessel diameter maintenance
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jjo, PDBe:8jjo, PDBj:8jjo
PDBsum8jjo
PubMed37580554
UniProtP07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2);
P0ABE7|C562_ECOLX Soluble cytochrome b562 (Gene Name=cybC)

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