› 4fgh

X-ray diffraction
2.5Å resolution

S. aureus dihydrofolate reductase co-crystallized with ethyl-DAP isobutenyl-dihydrophthalazine inhibitor

Released:
DOI: 10.2210/pdb4fgh/pdb
PDB entry 4fgh coloured by chain, front view.
PDB entry 4fgh coloured by chain, side view.
PDB entry 4fgh coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Inhibition of bacterial dihydrofolate reductase by 6-alkyl-2,4-diaminopyrimidines.
Nammalwar B, Bourne CR, Bunce RA, Wakeham N, Bourne PC, Ramnarayan K, Mylvaganam S, Berlin KD, Barrow EW, Barrow WW
ChemMedChem 7 1974-82 (2012)
PMID: 22930550

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-140887 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chain: A
Molecule details ›
Chain: A
Length: 163 amino acids
Theoretical weight: 18.74 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0A017 (Residues: 1-159; Coverage: 100%)
Gene name: folA
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NAP 1 x NAP
2 bound ligands:
Ligand 0U6 1 x 0U6
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BRUKER AXS MICROSTAR
Spacegroup: P6122
Unit cell:
a: 78.921Å b: 78.921Å c: 106.178Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.197 0.192 0.246
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 citation in other articles

Modified 2,4-diaminopyrimidine-based dihydrofolate reductase inhibitors as potential drug scaffolds against Bacillus anthracis.
Nammalwar et al. (2015)
6 more

3 mentions without citation

Direct control of type IIA topoisomerase activity by a chromosomally encoded regulatory protein.
Vos et al. (2014)
2 more