Structure of PDB 2y02 Chain A Binding Site BS06

Receptor Information
>2y02 Chain A (length=286) 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
EAKEQSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPD
WLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLA
Ligand information
Ligand IDWHJ
InChIInChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
InChIKeyIHOXNOQMRZISPV-YJYMSZOUSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c3NC(=O)C=Cc23)cc1
OpenEye OEToolkits 1.6.1CC(Cc1ccc(cc1)OC)NCC(c2ccc(c3c2C=CC(=O)N3)O)O
OpenEye OEToolkits 1.6.1C[C@H](Cc1ccc(cc1)OC)NC[C@@H](c2ccc(c3c2C=CC(=O)N3)O)O
CACTVS 3.352COc1ccc(C[CH](C)NC[CH](O)c2ccc(O)c3NC(=O)C=Cc23)cc1
FormulaC21 H24 N2 O4
NameCARMOTEROL
ChEMBLCHEMBL1094785
DrugBankDB15784
ZINCZINC000034853956
PDB chain2y02 Chain A Residue 601 [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]
PDB2y02 The Structural Basis for Agonist and Partial Agonist Action on a Beta1-Adrenergic Receptor
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W117 T118 D121 D200 F201 S211 F306 F307 N310 F325 V326 N329
Binding residue
(residue number reindexed from 1)		W85 T86 D89 D168 F169 S179 F234 F235 N238 F253 V254 N257
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004935 adrenergic receptor activity
GO:0004940 beta1-adrenergic receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007189 adenylate cyclase-activating G protein-coupled receptor signaling pathway
GO:0045823 positive regulation of heart contraction
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2y02, PDBe:2y02, PDBj:2y02
PDBsum2y02
PubMed21228877
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

[Back to BioLiP]