› 5sa1

X-ray diffraction
1.84Å resolution

PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z2856434944

Released:
DOI: 10.2210/pdb5sa1/pdb
PDB entry 5sa1 coloured by chain, front view.
PDB entry 5sa1 coloured by chain, side view.
PDB entry 5sa1 coloured by chain, top view.
Source organism: Trypanosoma brucei
Primary publication:
Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
Fiorillo A, Colotti G, Exertier C, Liuzzi A, Seghetti F, Salerno A, Caciolla J, Ilari A
OpenAccess logo Front Mol Biosci 9 900882 (2022)
PMID: 35860359

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
Expression system: Escherichia coli
UniProt:
  • Canonical: Q389T8 (Residues: 1-492; Coverage: 100%)
Gene name: Tb10.406.0520
Sequence domains:

Ligands and Environments


Cofactor: Ligand FAD 2 x FAD
4 bound ligands:
Ligand DMS 11 x DMS
Ligand AWD 1 x AWD
Ligand MG 2 x MG
Ligand BR 1 x BR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P212121
Unit cell:
a: 80.06Å b: 109.06Å c: 112.05Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.194 0.192 0.232
Expression system: Escherichia coli

Quick links

Citations

2 citation in other articles

(-)-5-Demethoxygrandisin B a New Lignan from Virola surinamensis (Rol.) Warb. Leaves: Evaluation of the Leishmanicidal Activity by In Vitro and In Silico Approaches.
Paes et al. (2023)
1 more

2 mentions without citation

Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design.
Fiorillo et al. (2022)
1 more