Structure of PDB 5a8e Chain A Binding Site BS01

Receptor Information
>5a8e Chain A (length=285) Species: 9103 (Meleagris gallopavo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLAC
ADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASVWTLCVI
AIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDE
DPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAK
EQIRKRKTSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDL
VPDWLFVAFNWLGYANSAMNPIILCRSPDFRKAFK
Ligand information
Ligand IDXTK
InChIInChI=1S/C17H23N3O2/c1-11-5-6-15(14-7-12(8-18)20-16(11)14)22-10-13(21)9-19-17(2,3)4/h5-7,13,19-21H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyNDCOGBYMSDLXAU-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c12)C#N
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1[nH]c(c2)C#N)OCC(CNC(C)(C)C)O
CACTVS 3.385Cc1ccc(OC[CH](O)CNC(C)(C)C)c2cc([nH]c12)C#N
FormulaC17 H23 N3 O2
Name4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile
ChEMBL
DrugBank
ZINCZINC000263620785
PDB chain5a8e Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a8e Pharmacological Analysis and Structure Determination of 7-Methylcyanopindolol-Bound Beta1-Adrenergic Receptor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W117 D121 V122 Y207 A208 S211 S215 F306 F307 N310 N329 Y333
Binding residue
(residue number reindexed from 1)		W82 D86 V87 Y172 A173 S176 S180 F237 F238 N241 N260 Y264
Annotation score1
Binding affinityMOAD: Kd=0.042nM
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:5a8e, PDBe:5a8e, PDBj:5a8e
PDBsum5a8e
PubMed26385885
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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