Structure of PDB 5cxv Chain A Binding Site BS02

Receptor Information
>5cxv Chain A (length=444) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLAC
ADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASQASVMNLLLI
SFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVG
ERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRN
IFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGR
NTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINM
VFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITT
FRTGTWDAYFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCV
PETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDK
Ligand information
Ligand ID0HK
InChIInChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+
InChIKeyLERNTVKEWCAPOY-DZZGSBJMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C
OpenEye OEToolkits 1.7.6C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C
ACDLabs 12.01O=C(OC3CC1[N+](C)(C)C(C2OC12)C3)C(O)(c4sccc4)c5sccc5
CACTVS 3.370C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4sccc4)c5sccc5
CACTVS 3.370C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)C(O)(c4sccc4)c5sccc5
FormulaC19 H22 N O4 S2
Name(1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane;
Tiotropium
ChEMBLCHEMBL1900528
DrugBankDB01409
ZINCZINC000100008319
PDB chain5cxv 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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PDB5cxv Crystal structures of the M1 and M4 muscarinic acetylcholine receptors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D105 Y106 S109 W157 T189 T192 A193 A196 W378 Y381 N382 Y404 C407
Binding residue
(residue number reindexed from 1)		D86 Y87 S90 W138 T170 T173 A174 A177 W383 Y386 N387 Y409 C412
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1010 D1019
Catalytic site (residue number reindexed from 1) E209 D218
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
GO:0016907 G protein-coupled acetylcholine receptor activity
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:0040012 regulation of locomotion
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
GO:0046541 saliva secretion
GO:0050890 cognition
Cellular Component
GO:0005886 plasma membrane
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:5cxv, PDBe:5cxv, PDBj:5cxv
PDBsum5cxv
PubMed26958838
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P11229|ACM1_HUMAN Muscarinic acetylcholine receptor M1 (Gene Name=CHRM1)

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