› 4apn

X-ray diffraction
3.2Å resolution

Structure of TR from Leishmania infantum in complex with a diarylpirrole-based inhibitor

Released:
DOI: 10.2210/pdb4apn/pdb
PDB entry 4apn coloured by chain, front view.
PDB entry 4apn coloured by chain, side view.
PDB entry 4apn coloured by chain, top view.
Source organism: Leishmania infantum
Primary publication:
Inhibition of Leishmania infantum trypanothione reductase by azole-based compounds: a comparative analysis with its physiological substrate by X-ray crystallography.
Baiocco P, Poce G, Alfonso S, Cocozza M, Porretta GC, Colotti G, Biava M, Moraca F, Botta M, Yardley V, Fiorillo A, Lantella A, Malatesta F, Ilari A
ChemMedChem 8 1175-83 (2013)
PMID: 23733388

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
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
1 bound ligand:
Ligand JV0 4 x JV0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BESSY BEAMLINE 14.1
Spacegroup: P41
Unit cell:
a: 102.561Å b: 102.561Å c: 191.985Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.241 0.239 0.277
Expression system: Escherichia coli

Quick links

Citations

7 review citations

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

10 mentions without citation

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