› 3e0b

X-ray diffraction
2.25Å resolution

Bacillus anthracis Dihydrofolate Reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B)

Released:
DOI: 10.2210/pdb3e0b/pdb
PDB entry 3e0b coloured by chain, front view.
PDB entry 3e0b coloured by chain, side view.
PDB entry 3e0b coloured by chain, top view.
Source organism: Bacillus anthracis
Primary publication:
Synthetic and crystallographic studies of a new inhibitor series targeting Bacillus anthracis dihydrofolate reductase.
Beierlein JM, Frey KM, Bolstad DB, Pelphrey PM, Joska TM, Smith AE, Priestley ND, Wright DL, Anderson AC
J Med Chem 51 7532-40 (2008)
PMID: 19007108

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
Molecule details ›
Chains: A, B
Length: 166 amino acids
Theoretical weight: 19.75 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


Cofactor: Ligand NDP 2 x NDP
1 bound ligand:
Ligand N22 2 x N22
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P42
Unit cell:
a: 78.416Å b: 78.416Å c: 67.092Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.193 0.191 0.238
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Trimethoprim and other nonclassical antifolates an excellent template for searching modifications of dihydrofolate reductase enzyme inhibitors.
Wróbel et al. (2020)
2 more

5 mentions without citation

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