Structure of PDB 5dsg Chain B Binding Site BS01

Receptor Information
>5dsg Chain B (length=399) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HNRYETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFS
LACADLIIGAFSMNLYTVYIIKGYWPLGAVVCDLWLALDYVVSNASVMNL
LIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQF
VVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHISLASR
SRVNIFEMLRIDEGDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRR
AALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRA
KRVITTFRTGTWDAYQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNT
FCQSCIPDTVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYR
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 chain5dsg Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dsg Crystal structures of the M1 and M4 muscarinic acetylcholine receptors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y113 S116 N117 W164 T196 T199 A200 W413 Y416 N417 Y439 C442 Y443
Binding residue
(residue number reindexed from 1)		Y90 S93 N94 W141 T173 T176 A177 W339 Y342 N343 Y365 C368 Y369
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E1011
Catalytic site (residue number reindexed from 1) E213
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
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
GO:0040012 regulation of locomotion
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:5dsg, PDBe:5dsg, PDBj:5dsg
PDBsum5dsg
PubMed26958838
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P08173|ACM4_HUMAN Muscarinic acetylcholine receptor M4 (Gene Name=CHRM4)

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