› 5czk

X-ray diffraction
2.39Å resolution

Structure of E. coli beta-glucuronidase bound with a novel, potent inhibitor 1-((6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea

Released:
DOI: 10.2210/pdb5czk/pdb
PDB entry 5czk coloured by chain, front view.
PDB entry 5czk coloured by chain, side view.
PDB entry 5czk coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Structure and Inhibition of Microbiome β-Glucuronidases Essential to the Alleviation of Cancer Drug Toxicity.
Wallace BD, Roberts AB, Pollet RM, Ingle JD, Biernat KA, Pellock SJ, Venkatesh MK, Guthrie L, O'Neal SK, Robinson SJ, Dollinger M, Figueroa E, McShane SR, Cohen RD, Jin J, Frye SV, Zamboni WC, Pepe-Ranney C, Mani S, Kelly L, Redinbo MR
Chem Biol 22 1238-49 (2015)
PMID: 26364932

Function and Biology Details

Reaction catalysed: 
A beta-D-glucuronoside + H(2)O = D-glucuronate + an alcohol
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138784 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-glucuronidase Chains: A, B
Molecule details ›
Chains: A, B
Length: 605 amino acids
Theoretical weight: 69.36 KDa
Source organism: Escherichia coli K-12
Expression system: Escherichia coli
UniProt:
  • Canonical: P05804 (Residues: 1-603; Coverage: 100%)
Gene names: JW1609, b1617, gurA, gusA, uidA
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 57Z 2 x 57Z
1 modified residue:
Ligand MSE 26 x MSE

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-BM
Spacegroup: C2
Unit cell:
a: 169.14Å b: 76.098Å c: 125.831Å
α: 90° β: 125.3° γ: 90°
R-values:
R R work R free
0.203 0.2 0.256
Expression system: Escherichia coli

Quick links

Citations

60 review citations

Comprehensive review of targeted therapy for colorectal cancer.
Xie et al. (2020)
59 more

5 mentions without citation

A New Paradigm in the Relationship between Gut Microbiota and Breast Cancer: β-glucuronidase Enzyme Identified as Potential Therapeutic Target.
Fernández-Murga et al. (2023)
4 more