Structure of PDB 4ami Chain B Binding Site BS01

Receptor Information
>4ami Chain B (length=288) Species: 9103 (Meleagris gallopavo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITS
LACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETL
CVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWW
RDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYR
EAKEQIRKSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDL
VPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLL
Ligand information
Ligand IDG90
InChIInChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyFBMYKMYQHCBIGU-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(Cc1c[nH]c2c1cccc2)NC[C@@H](COc3ccccc3C#N)O
OpenEye OEToolkits 1.9.2CC(C)(Cc1c[nH]c2c1cccc2)NCC(COc3ccccc3C#N)O
ACDLabs 12.01N#Cc3ccccc3OCC(O)CNC(C)(C)Cc2c1ccccc1nc2
CACTVS 3.385CC(C)(Cc1c[nH]c2ccccc12)NC[C@H](O)COc3ccccc3C#N
CACTVS 3.385CC(C)(Cc1c[nH]c2ccccc12)NC[CH](O)COc3ccccc3C#N
FormulaC22 H25 N3 O2
Name2-[(2S)-3-[[1-(1H-indol-3-yl)-2-methyl-propan-2-yl]amino]-2-oxidanyl-propoxy]benzenecarbonitrile;
BUCINDOLOL
ChEMBL
DrugBank
ZINCZINC000004212206
PDB chain4ami Chain B Residue 1360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ami Crystal Structures of a Stabilized Beta1-Adrenoceptor Bound to the Biased Agonists Bucindolol and Carvedilol
Resolution3.2 Å
Binding residue
(original residue number in PDB)		W117 D121 V122 C199 F201 S211 S215 W303 F306 N329
Binding residue
(residue number reindexed from 1)		W85 D89 V90 C167 F169 S179 S183 W234 F237 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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Biological Process
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Cellular Component
External links
PDB RCSB:4ami, PDBe:4ami, PDBj:4ami
PDBsum4ami
PubMed22579251
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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