Structure of PDB 4daj Chain B Binding Site BS01

Receptor Information
>4daj Chain B (length=430) Species: 10116,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIWQVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACA
DLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVIS
FDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGK
RTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKMNI
FEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRN
TNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMV
FQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTF
RTGTWDAYLIKEAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTYWN
LGYWLCYINSTVNPVCYALCNKTFRTTFKT
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 chain4daj Chain B Residue 2000 [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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PDB4daj Structure and dynamics of the M3 muscarinic acetylcholine receptor.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		D147 Y148 S151 N152 W199 A238 W503 Y506 N507 Y529 C532
Binding residue
(residue number reindexed from 1)		D85 Y86 S89 N90 W137 A176 W377 Y380 N381 Y403 C406
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:4daj, PDBe:4daj, PDBj:4daj
PDBsum4daj
PubMed22358844
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P08483

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