› 3fq0

X-ray diffraction
1.69Å resolution

Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B)

Released:
DOI: 10.2210/pdb3fq0/pdb
PDB entry 3fq0 coloured by chain, front view.
PDB entry 3fq0 coloured by chain, side view.
PDB entry 3fq0 coloured by chain, top view.
Source organism: Staphylococcus aureus RF122
Primary publication:
Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance.
Frey KM, Liu J, Lombardo MN, Bolstad DB, Wright DL, Anderson AC
J Mol Biol 387 1298-308 (2009)
PMID: 19249312

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-163561 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Trimethoprim-sensitive dihydrofolate reductase Chain: A
Molecule details ›
Chain: A
Length: 157 amino acids
Theoretical weight: 18.02 KDa
Source organism: Staphylococcus aureus RF122
Expression system: Escherichia coli
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments

2 bound ligands:
Ligand NDP 1 x NDP
Ligand N22 1 x N22
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P6122
Unit cell:
a: 79.213Å b: 79.213Å c: 108.015Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.218 0.217 0.25
Expression system: Escherichia coli

Quick links

Citations

5 review citations

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

3 mentions without citation

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