Structure of PDB 4mqt Chain A Binding Site BS02

Receptor Information
>4mqt Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACA
DLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIIS
FDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGV
RTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKPSRE
KKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYIN
STINPACYALCNATFKKTFKHLLMC
Ligand information
Ligand ID2CU
InChIInChI=1S/C19H24ClN5O3S/c1-10-13-15(21)16(17(27)22-11-3-4-11)29-19(13)23-18(14(10)20)28-9-12(26)25-7-5-24(2)6-8-25/h11H,3-9,21H2,1-2H3,(H,22,27)
InChIKeyTYTGOXSAAQWLPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)COc2nc3sc(C(=O)NC4CC4)c(N)c3c(C)c2Cl
OpenEye OEToolkits 1.7.6Cc1c2c(c(sc2nc(c1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N
ACDLabs 12.01Clc2c(c3c(nc2OCC(=O)N1CCN(C)CC1)sc(c3N)C(=O)NC4CC4)C
FormulaC19 H24 Cl N5 O3 S
Name3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide;
LY2119620 positive allosteric modulator of M2/M4 receptor
ChEMBLCHEMBL4089376
DrugBank
ZINCZINC000043129836
PDB chain4mqt Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mqt Activation and allosteric modulation of a muscarinic acetylcholine receptor.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		Y80 Y83 Y177 N419 W422 T423 Y426
Binding residue
(residue number reindexed from 1)		Y62 Y65 Y159 N237 W240 T241 Y244
Annotation score1
Binding affinityBindingDB: Ki=5495nM,IC50=<31623nM
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:4mqt, PDBe:4mqt, PDBj:4mqt
PDBsum4mqt
PubMed24256733
UniProtP08172|ACM2_HUMAN Muscarinic acetylcholine receptor M2 (Gene Name=CHRM2)

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