› 2bfa

X-ray diffraction
2.7Å resolution

Leishmania major pteridine reductase 1 in complex with NADP and CB3717

Released:
DOI: 10.2210/pdb2bfa/pdb
PDB entry 2bfa coloured by chain, front view.
PDB entry 2bfa coloured by chain, side view.
PDB entry 2bfa coloured by chain, top view.
Source organism: Leishmania major
Primary publication:
Structures of Leishmania major pteridine reductase complexes reveal the active site features important for ligand binding and to guide inhibitor design.
Schüttelkopf AW, Hardy LW, Beverley SM, Hunter WN
J Mol Biol 352 105-16 (2005)
PMID: 16055151

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
Molecule details ›
Chains: A, B, C, D
Length: 288 amino acids
Theoretical weight: 30.44 KDa
Source organism: Leishmania major
Expression system: Escherichia coli BL21(DE3)
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 NDP 4 x NDP
2 bound ligands:
Ligand CB3 4 x CB3
Ligand EDO 6 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE BM14
Spacegroup: P212121
Unit cell:
a: 94.538Å b: 103.834Å c: 137.045Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.205 0.203 0.236
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Structure and dynamics of pteridine reductase 1: the key phenomena relevant to enzyme function and drug design.
Panecka-Hofman et al. (2023)
29 other articles

6 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)
5 more