› 6er5

X-ray diffraction
3.37Å resolution

X-ray structure of Trypanothione Reductase from Leishmania infantum in complex with 2-(diethylamino)ethyl 4-((3-(4-nitrophenyl)-3-oxopropyl)amino)benzoate

Released:
DOI: 10.2210/pdb6er5/pdb
PDB entry 6er5 coloured by chain, front view.
PDB entry 6er5 coloured by chain, side view.
PDB entry 6er5 coloured by chain, top view.
Source organism: Leishmania infantum
Primary publication:
Identification and binding mode of a novel Leishmania Trypanothione reductase inhibitor from high throughput screening.
Turcano L, Torrente E, Missineo A, Andreini M, Gramiccia M, Di Muccio T, Genovese I, Fiorillo A, Harper S, Bresciani A, Colotti G, Ilari A
PLoS Negl Trop Dis 12 e0006969 (2018)
PMID: 30475811

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 Chain: A
Molecule details ›
Chain: A
Length: 488 amino acids
Theoretical weight: 52.77 KDa
Source organism: Leishmania infantum
Expression system: Escherichia coli
UniProt:
  • Canonical: A4HSF7 (Residues: 1-488; Coverage: 99%)
Gene names: LINJ_05_0350, TRYR
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand FAD 1 x FAD
2 bound ligands:
Ligand BVN 1 x BVN
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P41212
Unit cell:
a: 103.33Å b: 103.33Å c: 191.55Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.206 0.203 0.265
Expression system: Escherichia coli

Quick links

Citations

2 review citations

An Overview of Drug Resistance in Protozoal Diseases.
Capela et al. (2019)
1 more

3 mentions without citation

Targeting Trypanothione Reductase, a Key Enzyme in the Redox Trypanosomatid Metabolism, to Develop New Drugs against Leishmaniasis and Trypanosomiases.
Battista et al. (2020)
2 more