› 2yau

X-ray diffraction
3.5Å resolution

X-ray structure of the Leishmania infantum tryopanothione reductase in complex with auranofin

Released:
DOI: 10.2210/pdb2yau/pdb
PDB entry 2yau coloured by chain, front view.
PDB entry 2yau coloured by chain, side view.
PDB entry 2yau coloured by chain, top view.
Source organism: Leishmania infantum
Primary publication:
A gold-containing drug against parasitic polyamine metabolism: the X-ray structure of trypanothione reductase from Leishmania infantum in complex with auranofin reveals a dual mechanism of enzyme inhibition.
Ilari A, Baiocco P, Messori L, Fiorillo A, Boffi A, Gramiccia M, Di Muccio T, Colotti G
Amino Acids 42 803-11 (2012)
PMID: 21833767

Function and Biology Details

Reaction catalysed: 
Trypanothione + NADP(+) = trypanothione 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-107319 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Trypanothione reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 511 amino acids
Theoretical weight: 55.26 KDa
Source organism: Leishmania infantum
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A4HSF7 (Residues: 1-491; Coverage: 100%)
Gene names: LINJ_05_0350, TRYR
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand FAD 2 x FAD

Cofactor: Ligand NDP 2 x NDP
4 bound ligands:
Ligand AU 2 x AU
Ligand TS8 2 x TS8
Ligand CL 2 x CL
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-1
Spacegroup: P41
Unit cell:
a: 103.058Å b: 103.058Å c: 191.604Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.27 0.267 0.319
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

14 review citations

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

8 mentions without citation

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