Structure of PDB 4mr9 Chain A Binding Site BS01

Receptor Information
>4mr9 Chain A (length=407) 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
PPADDYK
Ligand information
Ligand ID2BX
InChIInChI=1S/C8H15NO3/c1-8(2)5-12-6(4-9-8)3-7(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKeySEYCKMQSPUVYEF-LURJTMIESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)CO[CH](CN1)CC(O)=O
CACTVS 3.385CC1(C)CO[C@H](CN1)CC(O)=O
OpenEye OEToolkits 1.7.6CC1(CO[C@H](CN1)CC(=O)O)C
OpenEye OEToolkits 1.7.6CC1(COC(CN1)CC(=O)O)C
ACDLabs 12.01O=C(O)CC1OCC(NC1)(C)C
FormulaC8 H15 N O3
Name[(2S)-5,5-dimethylmorpholin-2-yl]acetic acid;
SCH50911
ChEMBLCHEMBL1895916
DrugBank
ZINCZINC000000006164
PDB chain4mr9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4mr9 Structural mechanism of ligand activation in human GABA(B) receptor.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		W65 C129 S130 G151 S153 H170 E349
Binding residue
(residue number reindexed from 1)		W18 C82 S83 G104 S106 H123 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4mr9, PDBe:4mr9, PDBj:4mr9
PDBsum4mr9
PubMed24305054
UniProtQ9UBS5|GABR1_HUMAN Gamma-aminobutyric acid type B receptor subunit 1 (Gene Name=GABBR1)

[Back to BioLiP]