› 4nev

X-ray diffraction
2.5Å resolution

Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)

Released:
DOI: 10.2210/pdb4nev/pdb
PDB entry 4nev coloured by chain, front view.
PDB entry 4nev coloured by chain, side view.
PDB entry 4nev coloured by chain, top view.
Source organism: Trypanosoma brucei brucei TREU927
Primary publication:
Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Persch E, Bryson S, Todoroff NK, Eberle C, Thelemann J, Dirdjaja N, Kaiser M, Weber M, Derbani H, Brun R, Schneider G, Pai EF, Krauth-Siegel RL, Diederich F
ChemMedChem 9 1880-91 (2014)
PMID: 24788386

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-174385 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Trypanothione reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 495 amino acids
Theoretical weight: 53.5 KDa
Source organism: Trypanosoma brucei brucei TREU927
Expression system: Escherichia coli
UniProt:
  • Canonical: Q389T8 (Residues: 1-492; Coverage: 100%)
Gene name: Tb10.406.0520
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand FAD 2 x FAD
3 bound ligands:
Ligand 2JR 3 x 2JR
Ligand SO4 8 x SO4
Ligand EPE 1 x EPE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: P43212
Unit cell:
a: 117.2Å b: 117.2Å c: 224.6Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.235 0.234 0.258
Expression system: Escherichia coli

Quick links

Citations

5 review citations

Molecular recognition in chemical and biological systems.
Persch et al. (2015)
4 more

5 mentions without citation

Polyamines in protozoan pathogens.
Phillips MA. (2018)
4 more