Structure of PDB 6h7o Chain B Binding Site BS03

Receptor Information
>6h7o Chain B (length=280) Species: 9103 (Meleagris gallopavo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKVMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVV
GLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRY
LAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQAL
KCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIRK
IMAMKEHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFN
WLGYANSAMNPIIYCRSPDFRKAFKRLLAF
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 chain6h7o Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6h7o Molecular basis for high-affinity agonist binding in GPCRs.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D121 V122 F201 T203 S211 S215 F306 F307 N310 N329 Y333
Binding residue
(residue number reindexed from 1)		D81 V82 F161 T163 S171 S175 F227 F228 N231 N250 Y254
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:6h7o, PDBe:6h7o, PDBj:6h7o
PDBsum6h7o
PubMed31072904
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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