Structure of PDB 4mqf Chain A Binding Site BS01

Receptor Information
>4mqf Chain A (length=406) 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
QEAPLAYDAIWALALALNKTSRLEDFNYNNQTITDQIYRAMNSSSFEGVS
GHVVFDASGSRMAWTLIEQLQGGSYKKIGYYDSTKDDLSWSKTDKWIGGS
PPADDY
Ligand information
Ligand ID2BQ
InChIInChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)/t9-/m0/s1
InChIKeyWBSMZVIMANOCNX-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC[C](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
CACTVS 3.385NC[C@](O)(C[S](O)(=O)=O)c1ccc(Cl)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(CN)(CS(=O)(=O)O)O)Cl
OpenEye OEToolkits 1.7.6c1cc(ccc1[C@](CN)(CS(=O)(=O)O)O)Cl
ACDLabs 12.01Clc1ccc(cc1)C(O)(CN)CS(=O)(=O)O
FormulaC9 H12 Cl N O4 S
Name2-hydroxysaclofen;
(2S)-3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
ChEMBLCHEMBL1556176
DrugBank
ZINCZINC000002170222
PDB chain4mqf Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mqf Structural mechanism of ligand activation in human GABA(B) receptor.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		W65 C129 S130 G151 S153 H170 W278 E349
Binding residue
(residue number reindexed from 1)		W18 C82 S83 G104 S106 H123 W231 E302
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
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:4mqf, PDBe:4mqf, PDBj:4mqf
PDBsum4mqf
PubMed24305054
UniProtQ9UBS5|GABR1_HUMAN Gamma-aminobutyric acid type B receptor subunit 1 (Gene Name=GABBR1)

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