› 3qgt

X-ray diffraction
2.3Å resolution

Crystal structure of Wild-type PfDHFR-TS COMPLEXED WITH NADPH, dUMP AND PYRIMETHAMINE

Released:
DOI: 10.2210/pdb3qgt/pdb
PDB entry 3qgt coloured by chain, front view.
PDB entry 3qgt coloured by chain, side view.
PDB entry 3qgt coloured by chain, top view.
Source organism: Plasmodium falciparum
Primary publication:
Trypanosomal dihydrofolate reductase reveals natural antifolate resistance.
Vanichtanankul J, Taweechai S, Yuvaniyama J, Vilaivan T, Chitnumsub P, Kamchonwongpaisan S, Yuthavong Y
ACS Chem Biol 6 905-11 (2011)
PMID: 21650210

Function and Biology Details

Reactions catalysed: 
5,6,7,8-tetrahydrofolate + NADP(+) = 7,8-dihydrofolate + NADPH
5,10-methylenetetrahydrofolate + dUMP = dihydrofolate + dTMP
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-108405 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bifunctional dihydrofolate reductase-thymidylate synthase Chains: A, B
Molecule details ›
Chains: A, B
Length: 608 amino acids
Theoretical weight: 71.83 KDa
Source organism: Plasmodium falciparum
Expression system: Escherichia coli
UniProt:
  • Canonical: A7UD81 (Residues: 1-608; Coverage: 100%)
Gene names: DHFR-TS, dhfr-ts
Sequence domains:
Structure domains:

Ligands and Environments


Cofactor: Ligand NDP 2 x NDP
2 bound ligands:
Ligand CP6 2 x CP6
Ligand UMP 2 x UMP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: Cu FINE FOCUS
Spacegroup: P212121
Unit cell:
a: 56.096Å b: 154.436Å c: 164.005Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.222 0.222 0.26
Expression system: Escherichia coli

Quick links

Citations

3 review citations

A Structural View on Medicinal Chemistry Strategies against Drug Resistance.
Agnello et al. (2019)
2 more

11 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)
10 more