› 4tu5

X-ray diffraction
2.16Å resolution

Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3S)-3-[3-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1062)

Released:
DOI: 10.2210/pdb4tu5/pdb
PDB entry 4tu5 coloured by chain, front view.
PDB entry 4tu5 coloured by chain, side view.
PDB entry 4tu5 coloured by chain, top view.
Source organism: Staphylococcus aureus RF122
Primary publication:
Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus.
Keshipeddy S, Reeve SM, Anderson AC, Wright DL
J Am Chem Soc 137 8983-90 (2015)
PMID: 26098608

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-102429 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chain: X
Molecule details ›
Chain: X
Length: 157 amino acids
Theoretical weight: 18.02 KDa
Source organism: Staphylococcus aureus RF122
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: A0A0M3KKX1 (Residues: 1-157; Coverage: 100%)
Gene names: SAB1281c, dfrB
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NDP 1 x NDP
1 bound ligand:
Ligand 06W 1 x 06W
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P6122
Unit cell:
a: 79.529Å b: 79.529Å c: 109.581Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.199 0.196 0.25
Expression system: Escherichia coli BL21

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

2 mentions without citation

Nonracemic Antifolates Stereoselectively Recruit Alternate Cofactors and Overcome Resistance in S. aureus.
Keshipeddy et al. (2015)
1 more