› 4cmb

X-ray diffraction
1.96Å resolution

Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor

Released:
DOI: 10.2210/pdb4cmb/pdb
PDB entry 4cmb coloured by chain, front view.
PDB entry 4cmb coloured by chain, side view.
PDB entry 4cmb coloured by chain, top view.
Source organism: Trypanosoma brucei brucei
Primary publication:
Structure-based design and synthesis of antiparasitic pyrrolopyrimidines targeting pteridine reductase 1.
Khalaf AI, Huggan JK, Suckling CJ, Gibson CL, Stewart K, Giordani F, Barrett MP, Wong PE, Barrack KL, Hunter WN
J Med Chem 57 6479-94 (2014)
PMID: 25007262

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: 288 amino acids
Theoretical weight: 30.67 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 4 x NAP
2 bound ligands:
Ligand UEN 4 x UEN
Ligand ACT 1 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21
Unit cell:
a: 74.06Å b: 89.68Å c: 84.35Å
α: 90° β: 115.44° γ: 90°
R-values:
R R work R free
0.175 0.172 0.223
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Folates in Trypanosoma brucei: Achievements and Opportunities.
Cullia et al. (2018)
2 more