Structure of PDB 3zpq Chain A Binding Site BS09

Receptor Information
>3zpq Chain A (length=287) Species: 9103 (Meleagris gallopavo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFIT
SLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIET
LCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHW
WRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVY
REAKEQSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVP
DWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLA
Ligand information
Ligand ID2CV
InChIInChI=1S/C18H37NO7/c1-2-3-4-5-6-7-8-9-16(24)19(10-11-20)12-14(22)17(25)18(26)15(23)13-21/h14-15,17-18,20-23,25-26H,2-13H2,1H3/t14-,15+,17-,18+/m1/s1
InChIKeyITEIKACYSCODFV-ATLSCFEFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCCCCCCCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
OpenEye OEToolkits 1.6.1CCCCCCCCCC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O
CACTVS 3.352CCCCCCCCCC(=O)N(CCO)C[CH](O)[CH](O)[CH](O)[CH](O)CO
CACTVS 3.352CCCCCCCCCC(=O)N(CCO)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
FormulaC18 H37 N O7
NameHEGA-10
ChEMBL
DrugBank
ZINCZINC000058660490
PDB chain3zpq Chain B Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zpq Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V160 T164
Binding residue
(residue number reindexed from 1)		V129 T133
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3zpq, PDBe:3zpq, PDBj:3zpq
PDBsum3zpq
PubMed23517028
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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