Structure of PDB 7c7q Chain A Binding Site BS01

Receptor Information
>7c7q Chain A (length=678) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERRAVYIGALFPMSGGWPGGQACQPAVEMALEDVNSRRDILPDYELKLIH
HDSKCDPGQATKYLYELLYNDPIKIILMPGCSSVSTLVAEAARMWNLIVL
SYGSSSPALSNRQRFPTFFRTHPSATLHNPTRVKLFEKWGWKKIATIQQT
TEVFTSTLDDLEERVKEAGIEITFRQSFFSDPAVPVKNLKRQDARIIVGL
FYETEARKVFCEVYKERLFGKKYVWFLIGWYADNWFKIYDPSINCTVDEM
TEAVEGHITTEIVMLNPANTRSISNMTSQEFVEKLTKRLKRHPEETGGFQ
EAPLAYDAIWALALALNKTSRLEDFNYNNQTITDQIYRAMNSSSFEGVSG
HVVFDASGSRMAWTLIEQLQGGSYKKIGYYDSTKDDLSWSKTDKWIGGSP
PADQTLVIKTFRFLSQKLFISVSVLSSLGIVLAVVCLSFNIYNSHVRYIQ
NSQPNLNNLTAVGCSLALAAVFPLGLDGYHIGRNQFPFVCQARLWLLGLG
FSLGYGSMFTKIWWVHTVFTLEPWKLYATVGLLVGMDVLTLAIWQIVDPL
HRTIETFAKEEPKEDIDVSILPQLEHCSSRKMNTWLGIFYGYKGLLLLLG
IFLAYETKSVSTEKINDHRAVGMAIYNVAVLCLITAPVTMILSSQQDAAF
AFASLAIVFSSYITLVVLFVPKMRRLIT
Ligand information
Ligand IDFN0
InChIInChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3/t16-/m0/s1
InChIKeyRVNOANDLZIIFHB-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O
CACTVS 3.385CC(C)(C)c1cc(c2OC(=O)[C](O)(c2c1)C(F)(F)F)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc2c(c(c1)C(C)(C)C)OC(=O)[C@@]2(C(F)(F)F)O
CACTVS 3.385CC(C)(C)c1cc(c2OC(=O)[C@@](O)(c2c1)C(F)(F)F)C(C)(C)C
FormulaC17 H21 F3 O3
Name(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
ChEMBLCHEMBL3600959
DrugBank
ZINCZINC000002601326
PDB chain7c7q Chain A Residue 1006 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7c7q Cryo-EM structures of inactive and active GABABreceptor.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A788 Y789 K792 Y810
Binding residue
(residue number reindexed from 1)		A604 Y605 K608 Y626
Annotation score1
Binding affinityBindingDB: EC50=1900nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0004965 G protein-coupled GABA receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
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:7c7q, PDBe:7c7q, PDBj:7c7q
PDBsum7c7q
PubMed32494023
UniProtQ9UBS5|GABR1_HUMAN Gamma-aminobutyric acid type B receptor subunit 1 (Gene Name=GABBR1)

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