Structure of PDB 4ms4 Chain A Binding Site BS01

Receptor Information
>4ms4 Chain A (length=408) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRAVYIGALFPMSGGWPGGQACQPAVEMALEDVNSRRDILPDYELKLIHH
DSKCDPGQATKYLYELLYNDPIKIILMPGCSSVSTLVAEAARMWNLIVLS
YGSSSPALSNRQRFPTFFRTHPSATLHNPTRVKLFEKWGWKKIATIQQTT
EVFTSTLDDLEERVKEAGIEITFRQSFFSDPAVPVKNLKRQDARIIVGLF
YETEARKVFCEVYKERLFGKKYVWFLIGWYADNWFKIYDPSINCTVDEMT
EAVEGHITTEIVMLNPANTRSISNMTSQEFVEKLTKRLKRHPEETGGFQE
APLAYDAIWALALALNKTSRLEDFNYNNQTITDQIYRAMNSSSFEGVSGH
VVFDASGSRMAWTLIEQLQGGSYKKIGYYDSTKDDLSWSKTDKWIGGSPP
ADDYKDDD
Ligand information
Ligand ID2C0
InChIInChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
InChIKeyKPYSYYIEGFHWSV-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)C(CN)CC(=O)O
CACTVS 3.385NC[CH](CC(O)=O)c1ccc(Cl)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C(CC(=O)O)CN)Cl
OpenEye OEToolkits 1.7.6c1cc(ccc1[C@@H](CC(=O)O)CN)Cl
CACTVS 3.385NC[C@H](CC(O)=O)c1ccc(Cl)cc1
FormulaC10 H12 Cl N O2
Namebaclofen;
(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
ChEMBLCHEMBL301742
DrugBankDB08891
ZINCZINC000000000061
PDB chain4ms4 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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PDB4ms4 Structural mechanism of ligand activation in human GABA(B) receptor.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W65 C129 S130 G151 S153 H170 F249 Y250 I276 W278 E349
Binding residue
(residue number reindexed from 1)		W16 C80 S81 G102 S104 H121 F200 Y201 I227 W229 E300
Annotation score1
Binding affinityBindingDB: EC50=1000nM,IC50=15nM,Ki=6000nM
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:4ms4, PDBe:4ms4, PDBj:4ms4
PDBsum4ms4
PubMed24305054
UniProtQ9UBS5|GABR1_HUMAN Gamma-aminobutyric acid type B receptor subunit 1 (Gene Name=GABBR1)

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