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X-ray diffraction
2.3Å resolution

Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase

Released:
DOI: 10.2210/pdb4elf/pdb
PDB entry 4elf coloured by chain, front view.
PDB entry 4elf coloured by chain, side view.
PDB entry 4elf coloured by chain, top view.
Source organism: Bacillus anthracis str. Sterne
Primary publication:
Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase.
Bourne CR, Wakeham N, Nammalwar B, Tseitin V, Bourne PC, Barrow EW, Mylvaganam S, Ramnarayan K, Bunce RA, Berlin KD, Barrow WW
Biochim Biophys Acta 1834 46-52 (2013)
PMID: 22999981

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 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

3 bound ligands:
Ligand CA 8 x CA
Ligand CL 8 x CL
Ligand 35I 8 x 35I
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P212121
Unit cell:
a: 68.27Å b: 136.12Å c: 168.46Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.231 0.228 0.29
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Utility of the Biosynthetic Folate Pathway for Targets in Antimicrobial Discovery.
Bourne CR. (2014)
3 other articles

2 mentions without citation

Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase.
Bourne et al. (2013)
1 more