Structure of PDB 4u15 Chain A Binding Site BS01

Receptor Information
>4u15 Chain A (length=391) Species: 10116,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIWQVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACA
DLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVIS
FDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGK
RTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKMNI
FEMLRIDEGGGSGGDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRR
AALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRA
KRVITTFRTGTWDAYLIKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFC
DSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTL
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 chain4u15 Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4u15 Modified T4 Lysozyme Fusion Proteins Facilitate G Protein-Coupled Receptor Crystallogenesis.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D147 Y148 S151 N152 W199 T231 T234 A235 A238 W503 Y506 N507 Y529 C532
Binding residue
(residue number reindexed from 1)		D85 Y86 S89 N90 W137 T169 T172 A173 A176 W337 Y340 N341 Y363 C366
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:0016907 G protein-coupled acetylcholine receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
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:4u15, PDBe:4u15, PDBj:4u15
PDBsum4u15
PubMed25450769
UniProtD9IEF7;
P08483

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