Structure of PDB 7cum Chain A Binding Site BS01

Receptor Information
>7cum Chain A (length=683) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SERRAVYIGALFPMSGGWPGGQACQPAVEMALEDVNSRRDILPDYELKLI
HHDSKCDPGQATKYLYELLYNDPIKIILMPGCSSVSTLVAEAARMWNLIV
LSYGSSSPALSNRQRFPTFFRTHPSATLHNPTRVKLFEKWGWKKIATIQQ
TTEVFTSTLDDLEERVKEAGIEITFRQSFFSDPAVPVKNLKRQDARIIVG
LFYETEARKVFCEVYKERLFGKKYVWFLIGWYADNWFKIYDPSINCTVDE
MTEAVEGHITTEIVMLNPANTRSISNMTSQEFVEKLTKRLKRHPEETGGF
QEAPLAYDAIWALALALNKTSGVRLEDFNYNNQTITDQIYRAMNSSSFEG
VSGHVVFDASGSRMAWTLIEQLQGGSYKKIGYYDSTKDDLSWSKTDKWIG
GSPPADQTLVIKTFRFLSQKLFISVSVLSSLGIVLAVVCLSFNIYNSHVR
YIQNSQPNLNNLTAVGCSLALAAVFPLGLDGYHIGRNQFPFVCQARLWLL
GLGFSLGYGSMFTKIWWVHTVFTKEPWKLYATVGLLVGMDVLTLAIWQIV
DPLHRTIETFAKEEPKEDIDVSILPQLEHCSSRKMNTWLGIFYGYKGLLL
LLGIFLAYETKSVSTEKINDHRAVGMAIYNVAVLCLITAPVTMILSSQQD
AAFAFASLAIVFSSYITLVVLFVPKMRRLITRG
Ligand information
Ligand ID2BV
InChIInChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
InChIKeyJGGVBBYJRQOPPA-BBRMVZONSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC[CH](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O
OpenEye OEToolkits 1.7.6CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O
CACTVS 3.385C[C@H](NC[C@H](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2
ACDLabs 12.01Clc1ccc(cc1Cl)C(NCC(O)CP(=O)(O)CC2CCCCC2)C
FormulaC18 H28 Cl2 N O3 P
Name(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid;
CGP 54626
ChEMBLCHEMBL1213187
DrugBank
ZINCZINC000031544793
PDB chain7cum Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cum Structural Basis for Activation of the Heterodimeric GABA B Receptor.
Resolution3.52 Å
Binding residue
(original residue number in PDB)		G181 W182 S247 S270 W395 E466
Binding residue
(residue number reindexed from 1)		G17 W18 S83 S106 W231 E302
Annotation score1
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:7cum, PDBe:7cum, PDBj:7cum
PDBsum7cum
PubMed33058878
UniProtQ9UBS5|GABR1_HUMAN Gamma-aminobutyric acid type B receptor subunit 1 (Gene Name=GABBR1)

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