› 3fy8

X-ray diffraction
2.2Å resolution

Crystal Structure of Staph. aureus DHFR complexed with NADPH and AR-101

Released:
DOI: 10.2210/pdb3fy8/pdb
PDB entry 3fy8 coloured by chain, front view.
PDB entry 3fy8 coloured by chain, side view.
PDB entry 3fy8 coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Inhibitory properties and X-ray crystallographic study of the binding of AR-101, AR-102 and iclaprim in ternary complexes with NADPH and dihydrofolate reductase from Staphylococcus aureus.
Oefner C, Parisi S, Schulz H, Lociuro S, Dale GE
Acta Crystallogr D Biol Crystallogr 65 751-7 (2009)
PMID: 19622858

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: X
Molecule details ›
Chain: X
Length: 158 amino acids
Theoretical weight: 18.16 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli
UniProt:
  • Canonical: P0A017 (Residues: 2-159; Coverage: 99%)
Gene name: folA
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NDP 1 x NDP
1 bound ligand:
Ligand XCF 1 x XCF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ENRAF-NONIUS FR591
Spacegroup: P6122
Unit cell:
a: 79.567Å b: 79.567Å c: 108.958Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.255 0.251 0.335
Expression system: Escherichia coli

Quick links

Citations

1 review citation

New drugs for methicillin-resistant Staphylococcus aureus: an update.
Kumar et al. (2013)
8 other articles

5 mentions without citation

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