› 2wd8

X-ray diffraction
2.1Å resolution

PTERIDINE REDUCTASE 1 (PTR1) FROM TRYPANOSOMA BRUCEI IN COMPLEX WITH NADP AND DDD00071204

Released:
DOI: 10.2210/pdb2wd8/pdb
PDB entry 2wd8 coloured by chain, front view.
PDB entry 2wd8 coloured by chain, side view.
PDB entry 2wd8 coloured by chain, top view.
Source organism: Trypanosoma brucei brucei
Primary publication:
One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening.
Mpamhanga CP, Spinks D, Tulloch LB, Shanks EJ, Robinson DA, Collie IT, Fairlamb AH, Wyatt PG, Frearson JA, Hunter WN, Gilbert IH, Brenk R
J Med Chem 52 4454-65 (2009)
PMID: 19527033

Function and Biology Details

Reaction catalysed: 
5,6,7,8-tetrahydrobiopterin + 2 NADP(+) = biopterin + 2 NADPH
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-131227 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pteridine reductase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 268 amino acids
Theoretical weight: 28.5 KDa
Source organism: Trypanosoma brucei brucei
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O76290 (Residues: 1-268; Coverage: 100%)
Gene name: PTR1
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAP 3 x NAP
2 bound ligands:
Ligand CL 2 x CL
Ligand VGF 4 x VGF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007
Spacegroup: P21
Unit cell:
a: 74.64Å b: 89.801Å c: 83.061Å
α: 90° β: 115.55° γ: 90°
R-values:
R R work R free
0.162 0.158 0.226
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

13 review citations

Recent developments in drug discovery for leishmaniasis and human African trypanosomiasis.
Nagle et al. (2014)
12 more

2 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)
1 more