Structure of PDB 3lpf Chain A Binding Site BS01

Receptor Information
>3lpf Chain A (length=603) 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
IDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIAR
DKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMF
CDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQ
PIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQV
WNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQ
QGG
Ligand information
Ligand IDZ77
InChIInChI=1S/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)
InChIKeyANZIHXJDZSQUFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc2c(cc1C)NC(=O)C(=C2)CN(CCO)C(=S)Nc3cccc(c3)OC
CACTVS 3.352COc1cccc(NC(=S)N(CCO)CC2=Cc3cc(C)c(C)cc3NC2=O)c1
FormulaC22 H25 N3 O3 S
Name1-[(6,7-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea
ChEMBLCHEMBL1236932
DrugBank
ZINCZINC000000920091
PDB chain3lpf Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lpf Alleviating cancer drug toxicity by inhibiting a bacterial enzyme.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		H162 D163 L361 G362 I363 E413 F448 Y472
Binding residue
(residue number reindexed from 1)		H164 D165 L363 G364 I365 E415 F450 Y474
Annotation score1
Binding affinityMOAD: Ki=208nM
PDBbind-CN: -logKd/Ki=6.68,Ki=208nM
BindingDB: Ki=2.1e+2nM
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 E415 Y470 E506 K570
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:3lpf, PDBe:3lpf, PDBj:3lpf
PDBsum3lpf
PubMed21051639
UniProtP05804|BGLR_ECOLI Beta-glucuronidase (Gene Name=uidA)

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