Structure of PDB 6h7j Chain A Binding Site BS01

Receptor Information
>6h7j Chain A (length=290) Species: 9103 (Meleagris gallopavo) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAKVMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLV
VGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDR
YLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQA
LKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIR
KIDRASKRKTSRVMAMKEHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNR
DLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLL
Ligand information
Ligand ID5FW
InChIInChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1
InChIKeyJWZZKOKVBUJMES-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)NC[C@@H](c1ccc(c(c1)O)O)O
CACTVS 3.352CC(C)NC[C@H](O)c1ccc(O)c(O)c1
CACTVS 3.352CC(C)NC[CH](O)c1ccc(O)c(O)c1
OpenEye OEToolkits 1.6.1CC(C)NCC(c1ccc(c(c1)O)O)O
FormulaC11 H17 N O3
NameISOPRENALINE
ChEMBLCHEMBL1160723
DrugBank
ZINCZINC000000056652
PDB chain6h7j Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6h7j Molecular basis for high-affinity agonist binding in GPCRs.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W117 D121 V122 S211 S215 F306 F307 N329 Y333
Binding residue
(residue number reindexed from 1)		W78 D82 V83 S172 S176 F239 F240 N262 Y266
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.62,Ki=2.4nM
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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Cellular Component
External links
PDB RCSB:6h7j, PDBe:6h7j, PDBj:6h7j
PDBsum6h7j
PubMed31072904
UniProtP07700|ADRB1_MELGA Beta-1 adrenergic receptor (Gene Name=ADRB1)

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