› 3fl9

X-ray diffraction
2.4Å resolution

Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with trimethoprim

Released:
DOI: 10.2210/pdb3fl9/pdb
PDB entry 3fl9 coloured by chain, front view.
PDB entry 3fl9 coloured by chain, side view.
PDB entry 3fl9 coloured by chain, top view.
Source organism: Bacillus anthracis
Primary publication:
Crystal structure of Bacillus anthracis dihydrofolate reductase with the dihydrophthalazine-based trimethoprim derivative RAB1 provides a structural explanation of potency and selectivity.
Bourne CR, Bunce RA, Bourne PC, Berlin KD, Barrow EW, Barrow WW
Antimicrob Agents Chemother 53 3065-73 (2009)
PMID: 19364848

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 Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 166 amino acids
Theoretical weight: 19.62 KDa
Source organism: Bacillus anthracis
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

2 bound ligands:
Ligand CA 8 x CA
Ligand TOP 8 x TOP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BRUKER AXS MICROSTAR
Spacegroup: P2
Unit cell:
a: 67.93Å b: 67.61Å c: 167Å
α: 90° β: 90.12° γ: 90°
R-values:
R R work R free
0.24 0.237 0.309
Expression system: Escherichia coli

Quick links

Citations

1 review citation

New developments in vaccines, inhibitors of anthrax toxins, and antibiotic therapeutics for Bacillus anthracis.
Beierlein et al. (2011)
20 other articles

2 mentions without citation

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