Structure of PDB 4bvn Chain A Binding Site BS01

Receptor Information
>4bvn Chain A (length=289) Species: 9103 (Meleagris gallopavo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLAC
ADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASVETLCVI
AIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDE
DPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAK
EQIRKRKTSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDL
VPKWLFVAFNWLGYANSAMNPIILCRSPDFRKAFKRLLA
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 chain4bvn Chain A Residue 1361 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bvn The 2.1 A Resolution Structure of Cyanopindolol-Bound Beta1- Adrenoceptor Identifies an Intramembrane Na+ Ion that Stabilises the Ligand-Free Receptor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D121 V122 Y207 A208 S211 S215 W303 F306 F307 N310 N329
Binding residue
(residue number reindexed from 1)		D86 V87 Y172 A173 S176 S180 W234 F237 F238 N241 N260
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:4bvn, PDBe:4bvn, PDBj:4bvn
PDBsum4bvn
PubMed24663151
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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