› 2wpe

X-ray diffraction
2.1Å resolution

Trypanosoma brucei trypanothione reductase in complex with 3,4- dihydroquinazoline inhibitor (DDD00073359)

Released:
DOI: 10.2210/pdb2wpe/pdb
PDB entry 2wpe coloured by chain, front view.
PDB entry 2wpe coloured by chain, side view.
PDB entry 2wpe coloured by chain, top view.
Source organism: Trypanosoma brucei brucei TREU927
Primary publication:
Dihydroquinazolines as a novel class of Trypanosoma brucei trypanothione reductase inhibitors: discovery, synthesis, and characterization of their binding mode by protein crystallography.
Patterson S, Alphey MS, Jones DC, Shanks EJ, Street IP, Frearson JA, Wyatt PG, Gilbert IH, Fairlamb AH
J Med Chem 54 6514-30 (2011)
PMID: 21851087

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, C, D
Molecule details ›
Chains: A, B, C, D
Length: 495 amino acids
Theoretical weight: 53.5 KDa
Source organism: Trypanosoma brucei brucei TREU927
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q389T8 (Residues: 1-492; Coverage: 100%)
Gene name: Tb10.406.0520
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand FAD 4 x FAD
5 bound ligands:
Ligand WPE 4 x WPE
Ligand NA 4 x NA
Ligand CL 18 x CL
Ligand MPD 1 x MPD
Ligand MRD 1 x MRD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-1
Spacegroup: P21
Unit cell:
a: 100.64Å b: 63.29Å c: 169.16Å
α: 90° β: 98.2° γ: 90°
R-values:
R R work R free
0.171 0.168 0.23
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

10 review citations

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

5 mentions without citation

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