› 4h96

X-ray diffraction
2.6Å resolution

Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)

Released:
DOI: 10.2210/pdb4h96/pdb
PDB entry 4h96 coloured by chain, front view.
PDB entry 4h96 coloured by chain, side view.
PDB entry 4h96 coloured by chain, top view.
Source organism: Candida albicans
Primary publication:
Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Paulsen JL, Viswanathan K, Wright DL, Anderson AC
Bioorg Med Chem Lett 23 1279-84 (2013)
PMID: 23375226

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-149838 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 189 amino acids
Theoretical weight: 21.82 KDa
Source organism: Candida albicans
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P22906 (Residues: 4-192; Coverage: 98%)
Gene name: DFR1
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NDP 2 x NDP
1 bound ligand:
Ligand 14Q 2 x 14Q
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21212
Unit cell:
a: 118.665Å b: 118.665Å c: 39.331Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.249 0.248 0.265
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

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

1 mention without citation

Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species.
Paulsen et al. (2013)