› 1w0c

X-ray diffraction
2.6Å resolution

Inhibition of Leishmania major pteridine reductase (PTR1) by 2,4,6-triaminoquinazoline; structure of the NADP ternary complex.

Released:
DOI: 10.2210/pdb1w0c/pdb
PDB entry 1w0c coloured by chain, front view.
PDB entry 1w0c coloured by chain, side view.
PDB entry 1w0c coloured by chain, top view.
Source organism: Leishmania major
Primary publication:
Inhibition of Leishmania major pteridine reductase by 2,4,6-triaminoquinazoline: structure of the NADPH ternary complex.
McLuskey K, Gibellini F, Carvalho P, Avery MA, Hunter WN
Acta Crystallogr D Biol Crystallogr 60 1780-5 (2004)
PMID: 15388924

Function and Biology Details

Reaction catalysed: 
5,6,7,8-tetrahydrobiopterin + 2 NADP(+) = biopterin + 2 NADPH
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-169629 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pteridine reductase 1 Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 307 amino acids
Theoretical weight: 32.65 KDa
Source organism: Leishmania major
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: Q01782 (Residues: 1-288; Coverage: 100%)
Gene names: HMTXR, L1063.01, LmjF23.0270, LmjF_23_0270, PTR1
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAP 8 x NAP
1 bound ligand:
Ligand TAQ 9 x TAQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P21
Unit cell:
a: 95.851Å b: 102.945Å c: 146.707Å
α: 90° β: 108.32° γ: 90°
R-values:
R R work R free
0.267 0.267 0.337
Expression system: Escherichia coli BL21

Quick links

Citations

12 citation in other articles

Discovery of potent pteridine reductase inhibitors to guide antiparasite drug development.
Cavazzuti et al. (2008)
11 more

4 mentions without citation

The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases-Part III: In-Silico Molecular Docking Investigations.
Ogungbe et al. (2016)
3 more