Structure of PDB 2ycw Chain B Binding Site BS02

Receptor Information
>2ycw Chain B (length=297) Species: 9103 (Meleagris gallopavo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITS
LACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETL
CVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWW
RDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYR
EAKEQIRKIDRASKRKRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIV
NVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLAF
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 chain2ycw Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ycw Two Distinct Conformations of Helix 6 Observed in Antagonist-Bound Structures of a Beta-1- Adrenergic Receptor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W117 D121 V122 F201 F306 F307 N310 N329 Y333
Binding residue
(residue number reindexed from 1)		W85 D89 V90 F169 F244 F245 N248 N267 Y271
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004935 adrenergic 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:2ycw, PDBe:2ycw, PDBj:2ycw
PDBsum2ycw
PubMed21540331
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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