Structure of PDB 5czk Chain B Binding Site BS01

Receptor Information
>5czk Chain B (length=601) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVP
GSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVW
VNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMV
ITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCN
HASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGY
LYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHED
ADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVV
IDETAAVGFNLSLGIGFANKPKELYSEEAVNGETQQAHLQAIKELIARDK
NHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCD
AHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPI
IITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWN
FADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQG
G
Ligand information
Ligand ID57Z
InChIInChI=1S/C21H23N3O3S/c1-13-9-14(2)19-15(10-13)11-16(20(27)23-19)12-24(7-8-25)21(28)22-17-3-5-18(26)6-4-17/h3-6,9-11,25-26H,7-8,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyGJJDKMIHKNXATK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c2NC(=O)C(=Cc2c1)CN(CCO)C(=S)Nc3ccc(O)cc3
ACDLabs 12.01O=C2Nc1c(C)cc(cc1C=C2CN(CCO)C(=S)Nc3ccc(cc3)O)C
OpenEye OEToolkits 1.9.2Cc1cc(c2c(c1)C=C(C(=O)N2)CN(CCO)C(=S)Nc3ccc(cc3)O)C
FormulaC21 H23 N3 O3 S
Name1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea
ChEMBL
DrugBank
ZINCZINC000261101244
PDB chain5czk Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5czk Structure and Inhibition of Microbiome beta-Glucuronidases Essential to the Alleviation of Cancer Drug Toxicity.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		L361 G362 I363 E413 M447 F448 Y469 Y472
Binding residue
(residue number reindexed from 1)		L363 G364 I365 E413 M447 F448 Y469 Y472
Annotation score1
Binding affinityMOAD: Ki=1.9uM
BindingDB: Ki=1.9e+3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D163 H296 H330 V355 F357 E413 Y468 E504 K568
Catalytic site (residue number reindexed from 1) D165 H298 H332 V357 F359 E413 Y468 E504 K568
Enzyme Commision number 3.2.1.31: beta-glucuronidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004566 beta-glucuronidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0042802 identical protein binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5czk, PDBe:5czk, PDBj:5czk
PDBsum5czk
PubMed26364932
UniProtP05804|BGLR_ECOLI Beta-glucuronidase (Gene Name=uidA)

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