Structure of PDB 5zhp Chain B Binding Site BS01

Receptor Information
>5zhp Chain B (length=394) Species: 10116,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIWQVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACA
DLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNARVMNLLVIS
FDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGK
RTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKMNI
FEMLRIDEGGGSGGDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRR
AALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRA
KRVITTFRTGTWDAYLIKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFC
DSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTLLLC
Ligand information
Ligand ID9EC
InChIInChI=1S/C20H21FN2O3S/c1-23(2)15-9-12(10-16(23)19-18(15)26-19)25-20(24)22-14-6-5-11(21)8-13(14)17-4-3-7-27-17/h3-8,12,15-16,18-19H,9-10H2,1-2H3/p+1/t12-,15-,16+,18-,19+
InChIKeyYBYUWXNCRPKGOH-ADYDWEGLSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[N+]1(C2CC(CC1C3C2O3)OC(=O)Nc4ccc(cc4c5cccs5)F)C
ACDLabs 12.01c1(cc(ccc1NC(=O)OC2CC3C4C(C(C2)[N+]3(C)C)O4)F)c5cccs5
OpenEye OEToolkits 2.0.6C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)Nc4ccc(cc4c5cccs5)F)C
CACTVS 3.385C[N+]1(C)[CH]2C[CH](C[CH]1[CH]3O[CH]23)OC(=O)Nc4ccc(F)cc4c5sccc5
CACTVS 3.385C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@@H]23)OC(=O)Nc4ccc(F)cc4c5sccc5
FormulaC20 H22 F N2 O3 S
Name(1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium
ChEMBL
DrugBank
ZINC
PDB chain5zhp Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zhp Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D147 Y148 S151 W199 T234 A235 A238 Y506 N507 Y529 C532
Binding residue
(residue number reindexed from 1)		D85 Y86 S89 W137 T172 A173 A176 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:5zhp, PDBe:5zhp, PDBj:5zhp
PDBsum5zhp
PubMed30404914
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P08483

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