Structure of PDB 2vt4 Chain A Binding Site BS01

Receptor Information
>2vt4 Chain A (length=274) Species: 9103 (Meleagris gallopavo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLV
VGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDR
YLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQA
LKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQIR
EHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYA
NSAMNPIIYCRSPDFRKAFKRLLA
Ligand information
Ligand IDP32
InChIInChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1
InChIKeyCQEFAUFOQSCRMZ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)NC[C@H](O)COc1cccc2N=C(Cc12)C#N
ACDLabs 10.04N#CC2=Nc1cccc(OCC(O)CNC(C)(C)C)c1C2
OpenEye OEToolkits 1.5.0CC(C)(C)NCC(COc1cccc2c1CC(=N2)C#N)O
CACTVS 3.341CC(C)(C)NC[CH](O)COc1cccc2N=C(Cc12)C#N
OpenEye OEToolkits 1.5.0CC(C)(C)NC[C@@H](COc1cccc2c1CC(=N2)C#N)O
FormulaC16 H21 N3 O2
Name4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile
ChEMBL
DrugBankDB08347
ZINCZINC000053683105
PDB chain2vt4 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vt4 Structure of a Beta1-Adrenergic G-Protein-Coupled Receptor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D121 V122 S211 S215 F306 F307 N310 N329
Binding residue
(residue number reindexed from 1)		D82 V83 S172 S176 F222 F223 N226 N245
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004935 adrenergic receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
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:2vt4, PDBe:2vt4, PDBj:2vt4
PDBsum2vt4
PubMed18594507
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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