› 3gn1

X-ray diffraction
2Å resolution

Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00067116)

Released:
DOI: 10.2210/pdb3gn1/pdb
PDB entry 3gn1 coloured by chain, front view.
PDB entry 3gn1 coloured by chain, side view.
PDB entry 3gn1 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

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: 30.69 KDa
Source organism: Trypanosoma brucei brucei
Expression system: Escherichia coli
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

3 bound ligands:
Ligand NAP 4 x NAP
Ligand AX7 3 x AX7
Ligand ACT 2 x ACT
1 modified residue:
Ligand CSX 4 x CSX

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21
Unit cell:
a: 74.641Å b: 90.408Å c: 82.638Å
α: 90° β: 115.73° γ: 90°
R-values:
R R work R free
0.158 0.155 0.216
Expression system: Escherichia coli

Quick links

Citations

13 review citations

Structural biology in fragment-based drug design.
Murray et al. (2010)
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