› 2qk8

X-ray diffraction
2.4Å resolution

Crystal structure of the anthrax drug target, Bacillus anthracis dihydrofolate reductase

Released:
DOI: 10.2210/pdb2qk8/pdb
PDB entry 2qk8 coloured by chain, front view.
PDB entry 2qk8 coloured by chain, side view.
PDB entry 2qk8 coloured by chain, top view.
Source organism: Bacillus anthracis str. Sterne
Primary publication:
Crystal structure of the anthrax drug target, Bacillus anthracis dihydrofolate reductase.
Bennett BC, Xu H, Simmerman RF, Lee RE, Dealwis CG
J Med Chem 50 4374-81 (2007)
PMID: 17696333

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 BL21(DE3)
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

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

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 14-BM-C
Spacegroup: C2
Unit cell:
a: 82.697Å b: 41.236Å c: 67.032Å
α: 90° β: 119.2° γ: 90°
R-values:
R R work R free
0.244 0.243 0.274
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Multitarget ligands in antibacterial research: progress and opportunities.
East et al. (2013)
1 more

6 mentions without citation

Antifolate agents: a patent review (2006 - 2010).
Wright et al. (2011)
5 more