Structure of PDB 3zpq Chain A Binding Site BS07

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 IDXF5
InChIInChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2
InChIKeyYZKSXUIOKWQABW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2c1c(cccc1nc2)N3CCNCC3
CACTVS 3.385C1CN(CCN1)c2cccc3[nH]ccc23
OpenEye OEToolkits 1.9.2c1cc2c(cc[nH]2)c(c1)N3CCNCC3
FormulaC12 H15 N3
Name4-(PIPERAZIN-1-YL)-1H-INDOLE
ChEMBLCHEMBL200234
DrugBank
ZINCZINC000004639456
PDB chain3zpq Chain A Residue 1359 [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]
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)		D121 V122 F201 W303 F306 F307 N329
Binding residue
(residue number reindexed from 1)		D90 V91 F170 W232 F235 F236 N258
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.17,Ki=67.6nM
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:3zpq, PDBe:3zpq, PDBj:3zpq
PDBsum3zpq
PubMed23517028
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

[Back to BioLiP]