› 4cbq

X-ray diffraction
1.94Å resolution

Crystal structure of the thioredoxin reductase from Entamoeba histolytica with auranofin Au(I) bound to Cys286

Released:
DOI: 10.2210/pdb4cbq/pdb
PDB entry 4cbq coloured by chain, front view.
PDB entry 4cbq coloured by chain, side view.
PDB entry 4cbq coloured by chain, top view.
Source organism: Entamoeba histolytica
Primary publication:
X-ray structures of thioredoxin and thioredoxin reductase from Entamoeba histolytica and prevailing hypothesis of the mechanism of Auranofin action.
Parsonage D, Sheng F, Hirata K, Debnath A, McKerrow JH, Reed SL, Abagyan R, Poole LB, Podust LM
J Struct Biol 194 180-90 (2016)
PMID: 26876147

Function and Biology Details

Reaction catalysed: 
Thioredoxin + NADP(+) = thioredoxin disulfide + NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-111310 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Thioredoxin reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 314 amino acids
Theoretical weight: 33.78 KDa
Source organism: Entamoeba histolytica
Expression system: Escherichia coli B
UniProt:
  • Canonical: C4LW95 (Residues: 1-314; Coverage: 100%)
Gene name: EHI_155440
Sequence domains: Pyridine nucleotide-disulphide oxidoreductase
Structure domains: FAD/NAD(P)-binding domain

Ligands and Environments


Cofactor: Ligand FAD 2 x FAD

Cofactor: Ligand NDP 2 x NDP
3 bound ligands:
Ligand SO4 5 x SO4
Ligand AU 2 x AU
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P212121
Unit cell:
a: 65.622Å b: 91.625Å c: 103.682Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.171 0.168 0.218
Expression system: Escherichia coli B

Quick links

Citations

7 review citations

An update on methods and approaches for interrogating mitochondrial reactive oxygen species production.
Mailloux RJ. (2021)
6 more

3 mentions without citation

X-ray structures of thioredoxin and thioredoxin reductase from Entamoeba histolytica and prevailing hypothesis of the mechanism of Auranofin action.
Parsonage et al. (2016)
2 more