Structure of PDB 7c7s Chain A Binding Site BS01

Receptor Information
>7c7s Chain A (length=685) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSERRAVYIGALFPMSGGWPGGQACQPAVEMALEDVNSRRDILPDYELKL
IHHDSKCDPGQATKYLYELLYNDPIKIILMPGCSSVSTLVAEAARMWNLI
VLSYGSSSPALSNRQRFPTFFRTHPSATLHNPTRVKLFEKWGWKKIATIQ
QTTEVFTSTLDDLEERVKEAGIEITFRQSFFSDPAVPVKNLKRQDARIIV
GLFYETEARKVFCEVYKERLFGKKYVWFLIGWYADNWFKIYDPSINCTVD
EMTEAVEGHITTEIVMLNPANTRSISNMTSQEFVEKLTKRLKRHPEETGG
FQEAPLAYDAIWALALALNKTSGVRLEDFNYNNQTITDQIYRAMNSSSFE
GVSGHVVFDASGSRMAWTLIEQLQGGSYKKIGYYDSTKDDLSWSKTDKWI
GGSPPADQTLVIKTFRFLSQKLFISVSVLSSLGIVLAVVCLSFNIYNSHV
RYIQNSQPNLNNLTAVGCSLALAAVFPLGLDGYHIGRNQFPFVCQARLWL
LGLGFSLGYGSMFTKIWWVHTVFTKLEPWKLYATVGLLVGMDVLTLAIWQ
IVDPLHRTIETFAKEEPKEDIDVSILPQLEHCSSRKMNTWLGIFYGYKGL
LLLLGIFLAYETKSVSTEKINDHRAVGMAIYNVAVLCLITAPVTMILSSQ
QDAAFAFASLAIVFSSYITLVVLFVPKMRRLITRG
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 chain7c7s 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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PDB7c7s Cryo-EM structures of inactive and active GABABreceptor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W182 C246 S247 G268 S269 S270 H287 W395 E466
Binding residue
(residue number reindexed from 1)		W19 C83 S84 G105 S106 S107 H124 W232 E303
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:7c7s, PDBe:7c7s, PDBj:7c7s
PDBsum7c7s
PubMed32494023
UniProtQ9UBS5|GABR1_HUMAN Gamma-aminobutyric acid type B receptor subunit 1 (Gene Name=GABBR1)

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