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X-ray diffraction
2.3Å resolution

Crystal structure of the ternary MTX NADPH complex of Bacillus anthracis dihydrofolate reductase

Released:
DOI: 10.2210/pdb3dat/pdb
PDB entry 3dat coloured by chain, front view.
PDB entry 3dat coloured by chain, side view.
PDB entry 3dat coloured by chain, top view.
Source organism: Bacillus anthracis str. Sterne
Primary publication:
X-ray structure of the ternary MTX.NADPH complex of the anthrax dihydrofolate reductase: a pharmacophore for dual-site inhibitor design.
Bennett BC, Wan Q, Ahmad MF, Langan P, Dealwis CG
J Struct Biol 166 162-71 (2009)
PMID: 19374017

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-182584 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chain: A
Molecule details ›
Chain: A
Length: 162 amino acids
Theoretical weight: 19.15 KDa
Source organism: Bacillus anthracis str. Sterne
Expression system: Escherichia coli
UniProt:
  • Canonical: Q81R22 (Residues: 1-162; Coverage: 100%)
Gene names: GBAA_2237, dfrA
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NDP 1 x NDP
1 bound ligand:
Ligand MTX 1 x MTX
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 14-ID-B
Spacegroup: C2
Unit cell:
a: 81.9Å b: 43.156Å c: 67.87Å
α: 90° β: 119.31° γ: 90°
R-values:
R R work R free
0.239 0.237 0.277
Expression system: Escherichia coli

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Citations

3 review citations

Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases.
Salman et al. (2021)
2 more

2 mentions without citation

X-ray structure of the ternary MTX.NADPH complex of the anthrax dihydrofolate reductase: a pharmacophore for dual-site inhibitor design.
Bennett et al. (2009)
1 more