Structure of PDB 4amj Chain A Binding Site BS01

Receptor Information
>4amj Chain A (length=287) 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
REAKEQSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVP
DWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLA
Ligand information
Ligand IDCVD
InChIInChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1
InChIKeyOGHNVEJMJSYVRP-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccccc4c23
ACDLabs 12.01O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C
OpenEye OEToolkits 1.7.6COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O
CACTVS 3.370COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23
OpenEye OEToolkits 1.7.6COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
FormulaC24 H26 N2 O4
Name(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL;
CARVEDILOL
ChEMBLCHEMBL3799125
DrugBank
ZINCZINC000001530579
PDB chain4amj Chain A Residue 1359 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4amj Crystal Structures of a Stabilized Beta1-Adrenoceptor Bound to the Biased Agonists Bucindolol and Carvedilol
Resolution2.3 Å
Binding residue
(original residue number in PDB)		W117 D121 V122 F201 S211 F306 F307 N310 N329 Y333
Binding residue
(residue number reindexed from 1)		W86 D90 V91 F170 S180 F235 F236 N239 N258 Y262
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:4amj, PDBe:4amj, PDBj:4amj
PDBsum4amj
PubMed22579251
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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