Structure of PDB 3uon Chain A Binding Site BS01

Receptor Information
>3uon Chain A (length=438) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACAD
LIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISF
DRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVR
TVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRINI
FEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRN
TNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMV
FQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTF
RTGTWDAYPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIP
NTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLM
Ligand information
Ligand IDQNB
InChIInChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m0/s1
InChIKeyHGMITUYOCPPQLE-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)(C(=O)O[C@H]3CN4CCC3CC4)O
ACDLabs 12.01O=C(OC2C1CCN(CC1)C2)C(O)(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CN4CCC3CC4)O
CACTVS 3.370OC(C(=O)O[CH]1CN2CCC1CC2)(c3ccccc3)c4ccccc4
CACTVS 3.370OC(C(=O)O[C@H]1CN2CCC1CC2)(c3ccccc3)c4ccccc4
FormulaC21 H23 N O3
Name(3R)-1-azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate
ChEMBLCHEMBL558910
DrugBank
ZINCZINC000000057478
PDB chain3uon Chain A Residue 1162 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3uon Structure of the human M2 muscarinic acetylcholine receptor bound to an antagonist.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D103 Y104 S107 N108 F181 T190 A191 F195 W400 Y403 N404 Y426 C429
Binding residue
(residue number reindexed from 1)		D84 Y85 S88 N89 F162 T171 A172 F176 W382 Y385 N386 Y408 C411
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1011 D1020
Catalytic site (residue number reindexed from 1) E208 D217
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:3uon, PDBe:3uon, PDBj:3uon
PDBsum3uon
PubMed22278061
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P08172|ACM2_HUMAN Muscarinic acetylcholine receptor M2 (Gene Name=CHRM2)

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