› 3lg4

X-ray diffraction
3.15Å resolution

Staphylococcus aureus V31Y, F92I mutant dihydrofolate reductase complexed with NADPH and 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

Released:
DOI: 10.2210/pdb3lg4/pdb
PDB entry 3lg4 coloured by chain, front view.
PDB entry 3lg4 coloured by chain, side view.
PDB entry 3lg4 coloured by chain, top view.
Source organism: Staphylococcus aureus
Primary publication:
Predicting resistance mutations using protein design algorithms.
Frey KM, Georgiev I, Donald BR, Anderson AC
Proc Natl Acad Sci U S A 107 13707-12 (2010)
PMID: 20643959

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: 168 amino acids
Theoretical weight: 19.52 KDa
Source organism: Staphylococcus aureus
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P0A017 (Residues: 1-158; 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 52V 2 x 52V
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: P61
Unit cell:
a: 88.752Å b: 88.752Å c: 103.167Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.261 0.26 0.292
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

11 review citations

Algorithms for protein design.
Gainza et al. (2016)
10 more

5 mentions without citation

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