Structure of PDB 6zg9 Chain A Binding Site BS01

Receptor Information
>6zg9 Chain A (length=446) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METVEMVAIATVAGLLSLATVTGNILLMLSIKVNRQLQTVNNYFAFSLAC
ADLIIGAFSMNLYTVYIIMGHWALGALACDLALALDYVASNAAVMNLLLI
SFDRYFSVTRPLSYRAKRTPRRALLMIGLAWLVSFVLWAPAILFWQYLVG
ERTVLAGQCYIQFLSQPIITFGTAMATFYLPVTVMCTLYWRIYRETENRA
NIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIG
RNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALIN
MVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVIT
TFRTGTWDAYTFSLVKEKAALRTLSAILLAFILTWTPYNIMVLVSTFCKD
CVPETLWELGYWLCYVNATINPMCYALCNKAFRDTFRLLLLARWDH
Ligand information
Ligand IDQK2
InChIInChI=1S/C18H24FN3O2/c1-12-10-15(19)17-16(11-12)22(18(23)20-17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)
InChIKeyKRRSQJOVDWYKHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(F)c2NC(=O)N(C3CCN(CC3)C4CCOCC4)c2c1
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c1)F)NC(=O)N2C3CCN(CC3)C4CCOCC4
FormulaC18 H24 F N3 O2
Name7-fluoranyl-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1~{H}-benzimidazol-2-one
ChEMBLCHEMBL5095238
DrugBank
ZINC
PDB chain6zg9 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zg9 From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y82 Y85 W91 L102 D105 S109 C178 W378 Y404 Y408
Binding residue
(residue number reindexed from 1)		Y63 Y66 W72 L83 D86 S90 C159 W385 Y411 Y415
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6zg9, PDBe:6zg9, PDBj:6zg9
PDBsum6zg9
PubMed34822784
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P11229|ACM1_HUMAN Muscarinic acetylcholine receptor M1 (Gene Name=CHRM1)

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