Structure of PDB 4jhz Chain A Binding Site BS01

Receptor Information
>4jhz Chain A (length=596) 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
IDETAAVGFNLSLNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSV
VMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDT
ISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEY
GVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFA
TSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGG
Ligand information
Ligand ID1KV
InChIInChI=1S/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)/t17-,18+,19+/m1/s1
InChIKeyAOKPSAUXHJHABU-QYZOEREBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CO[CH]1CC[CH](OC)[CH](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3
CACTVS 3.370CO[C@@H]1CC[C@H](OC)[C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3
OpenEye OEToolkits 1.7.6COC1CCC(C(C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC
OpenEye OEToolkits 1.7.6CO[C@@H]1CC[C@@H]([C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC
ACDLabs 12.01O=C(NC1CC(OC)CCC1OC)CN2CCN(CC2)Cc3ccc4OCOc4c3
FormulaC22 H33 N3 O5
Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide
ChEMBL
DrugBank
ZINCZINC000095921293
PDB chain4jhz Chain A Residue 701 [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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PDB4jhz Molecular Insights into Microbial beta-Glucuronidase Inhibition to Abrogate CPT-11 Toxicity.
Resolution2.831 Å
Binding residue
(original residue number in PDB)		D163 L361 E413 M447 Y468 Y472 R562
Binding residue
(residue number reindexed from 1)		D165 L363 E408 M442 Y463 Y467 R557
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.02,Ki=957nM
BindingDB: Ki=9.6e+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 E408 Y463 E499 K563
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:4jhz, PDBe:4jhz, PDBj:4jhz
PDBsum4jhz
PubMed23690068
UniProtP05804|BGLR_ECOLI Beta-glucuronidase (Gene Name=uidA)

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