› 3sgy

X-ray diffraction
2.6Å 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 (UCP1006)

Released:
DOI: 10.2210/pdb3sgy/pdb
PDB entry 3sgy coloured by chain, front view.
PDB entry 3sgy coloured by chain, side view.
PDB entry 3sgy coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Toward new therapeutics for skin and soft tissue infections: propargyl-linked antifolates are potent inhibitors of MRSA and Streptococcus pyogenes.
Viswanathan K, Frey KM, Scocchera EW, Martin BD, Swain Iii PW, Alverson JB, Priestley ND, Anderson AC, Wright DL
PLoS One 7 e29434 (2012)
PMID: 22347365

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 167 amino acids
Theoretical weight: 19.36 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0A017 (Residues: 2-158; Coverage: 99%)
Gene name: folA
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NDP 2 x NDP
1 bound ligand:
Ligand 06W 2 x 06W
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: P61
Unit cell:
a: 78.826Å b: 78.826Å c: 107.277Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.216 0.214 0.267
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Folic Acid Antagonists: Antimicrobial and Immunomodulating Mechanisms and Applications.
Fernández-Villa et al. (2019)
2 more

4 mentions without citation

Protein design algorithms predict viable resistance to an experimental antifolate.
Reeve et al. (2015)
3 more