› 3srq

X-ray diffraction
1.69Å resolution

S. aureus Dihydrofolate Reductase complexed with novel 7-aryl-2,4-diaminoquinazolines

Released:
DOI: 10.2210/pdb3srq/pdb
PDB entry 3srq coloured by chain, front view.
PDB entry 3srq coloured by chain, side view.
PDB entry 3srq coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Structure-based design of new DHFR-based antibacterial agents: 7-aryl-2,4-diaminoquinazolines.
Li X, Hilgers M, Cunningham M, Chen Z, Trzoss M, Zhang J, Kohnen L, Lam T, Creighton C, G C K, Nelson K, Kwan B, Stidham M, Brown-Driver V, Shaw KJ, Finn J
Bioorg Med Chem Lett 21 5171-6 (2011)
PMID: 21831637

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: 167 amino acids
Theoretical weight: 19.35 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli
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
1 bound ligand:
Ligand Q19 1 x Q19
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P6122
Unit cell:
a: 79.143Å b: 79.143Å c: 107.19Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.177 0.175 0.207
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Antifolate agents: a patent review (2010 - 2013).
Anderson et al. (2014)
12 other articles

5 mentions without citation

Molecular Insights into Coumarin Analogues as Antimicrobial Agents: Recent Developments in Drug Discovery.
Cheke et al. (2022)
4 more