Structure of PDB 3zpr Chain B Binding Site BS02

Receptor Information
>3zpr Chain B (length=298) 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
REAKEQIRKIDRASKRKTSRVMLMREHKALKTLGIIMGVFTLCWLPFFLV
NIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLL
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain3zpr Chain B Residue 401 [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)		R205 A206 I209
Binding residue
(residue number reindexed from 1)		R174 A175 I178
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:3zpr, PDBe:3zpr, PDBj:3zpr
PDBsum3zpr
PubMed23517028
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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