Structure of PDB 3zpr Chain A Binding Site BS03

Receptor Information
>3zpr Chain A (length=283) 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
REAKEQMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWL
FVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLL
Ligand information
Ligand ID3WC
InChIInChI=1S/C14H17N3/c1-11-10-14(17-8-6-15-7-9-17)16-13-5-3-2-4-12(11)13/h2-5,10,15H,6-9H2,1H3
InChIKeyLCRABWZMGNEZJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(nc2c1cccc2)N3CCNCC3
CACTVS 3.385Cc1cc(nc2ccccc12)N3CCNCC3
ACDLabs 12.01n1c3c(c(cc1N2CCNCC2)C)cccc3
FormulaC14 H17 N3
Name4-METHYL-2-(PIPERAZIN-1-YL) QUINOLINE
ChEMBLCHEMBL1559535
DrugBank
ZINCZINC000095067845
PDB chain3zpr Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zpr Biophysical Fragment Screening of the Beta1-Adrenergic Receptor: Identification of High Affinity Aryl Piperazine Leads Using Structure-Based Drug Design.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D121 F201 S211 W303 F307 N310 N329 Y333
Binding residue
(residue number reindexed from 1)		D90 F170 S180 W229 F233 N236 N255 Y259
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.65,Ki=224nM
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:3zpr, PDBe:3zpr, PDBj:3zpr
PDBsum3zpr
PubMed23517028
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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