› 3h4k

X-ray diffraction
2.55Å resolution

Crystal structure of the wild type Thioredoxin glutatione reductase from Schistosoma mansoni in complex with auranofin

Released:
DOI: 10.2210/pdb3h4k/pdb
PDB entry 3h4k coloured by chain, front view.
PDB entry 3h4k coloured by chain, side view.
PDB entry 3h4k coloured by chain, top view.
Source organism: Schistosoma mansoni
Primary publication:
Inhibition of Schistosoma mansoni thioredoxin-glutathione reductase by auranofin: structural and kinetic aspects.
Angelucci F, Sayed AA, Williams DL, Boumis G, Brunori M, Dimastrogiovanni D, Miele AE, Pauly F, Bellelli A
J Biol Chem 284 28977-85 (2009)
PMID: 19710012

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-188301 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
thioredoxin-disulfide reductase Chain: A
Molecule details ›
Chain: A
Length: 598 amino acids
Theoretical weight: 65.11 KDa
Source organism: Schistosoma mansoni
Expression system: Escherichia coli
UniProt:
  • Canonical: Q962Y6 (Residues: 1-598; Coverage: 100%)
Gene name: TGR
Sequence domains:
Structure domains:

Ligands and Environments

5 bound ligands:
Ligand FAD 1 x FAD
Ligand AU 3 x AU
Ligand K 1 x K
Ligand GSH 1 x GSH
Ligand PG4 2 x PG4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: C2
Unit cell:
a: 147.515Å b: 102.166Å c: 60.572Å
α: 90° β: 114.16° γ: 90°
R-values:
R R work R free
0.231 0.23 0.256
Expression system: Escherichia coli

Quick links

Citations

20 review citations

Chemical biology of anticancer gold(III) and gold(I) complexes.
Zou et al. (2015)
19 more

9 mentions without citation

Thioredoxin reductase and its inhibitors.
Saccoccia et al. (2014)
8 more