Structure of PDB 4mqs Chain A Binding Site BS01

Receptor Information
>4mqs Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACA
DLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIIS
FDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGV
RTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSPPP
SREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLC
YINSTINPACYALCNATFKKTFKHLLM
Ligand information
Ligand IDIXO
InChIInChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1
InChIKeyWXXOCGISBCTWPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(#CCOC1=NOCC1)C[N+](C)(C)C
CACTVS 3.385
OpenEye OEToolkits 1.7.6		C[N+](C)(C)CC#CCOC1=NOCC1
FormulaC10 H17 N2 O2
Name4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium;
Iperoxo
ChEMBLCHEMBL3121473
DrugBank
ZINC
PDB chain4mqs 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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PDB4mqs Activation and allosteric modulation of a muscarinic acetylcholine receptor.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		D103 Y104 S107 V111 W155 A194 W400 Y403 N404 Y426 C429
Binding residue
(residue number reindexed from 1)		D85 Y86 S89 V93 W137 A176 W221 Y224 N225 Y247 C250
Annotation score1
Binding affinityBindingDB: Ki=8.7nM,EC50=0.280000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0016907 G protein-coupled acetylcholine receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0005886 plasma membrane
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:4mqs, PDBe:4mqs, PDBj:4mqs
PDBsum4mqs
PubMed24256733
UniProtP08172|ACM2_HUMAN Muscarinic acetylcholine receptor M2 (Gene Name=CHRM2)

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