Structure of PDB 4gbr Chain A Binding Site BS01

Receptor Information
>4gbr Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACA
DLVMGLAVVPFGAAHILTKTWTFGNFWCEFWTSIDVLCVTASIETLCVIA
VDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATH
QEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKR
QLQKIDKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKE
VYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCL
Ligand information
Ligand IDCAU
InChIInChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyBQXQGZPYHWWCEB-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)NCC(COc1cccc2c1c3ccccc3[nH]2)O
OpenEye OEToolkits 1.5.0CC(C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O
CACTVS 3.341CC(C)NC[CH](O)COc1cccc2[nH]c3ccccc3c12
CACTVS 3.341CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
ACDLabs 10.04OC(CNC(C)C)COc3cccc2c3c1c(cccc1)n2
FormulaC18 H22 N2 O2
Name(2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol;
(S)-Carazolol
ChEMBL
DrugBankDB07543
ZINCZINC000001567835
PDB chain4gbr Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4gbr N-terminal t4 lysozyme fusion facilitates crystallization of a g protein coupled receptor.
Resolution3.993 Å
Binding residue
(original residue number in PDB)		W109 D113 V114 F193 S203 W258 F261 F262 N265 N284 Y288
Binding residue
(residue number reindexed from 1)		W81 D85 V86 F165 S175 W230 F233 F234 N237 N256 Y260
Annotation score1
Binding affinityBindingDB: Ki=0.030000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4gbr, PDBe:4gbr, PDBj:4gbr
PDBsum4gbr
PubMed23056231
UniProtP07550|ADRB2_HUMAN Beta-2 adrenergic receptor (Gene Name=ADRB2)

[Back to BioLiP]