› 3qly

X-ray diffraction
2.52Å resolution

Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)

Released:
DOI: 10.2210/pdb3qly/pdb
PDB entry 3qly coloured by chain, front view.
PDB entry 3qly coloured by chain, side view.
PDB entry 3qly coloured by chain, top view.
Source organism: [Candida] glabrata
Primary publication:
Crystal structures of Candida albicans dihydrofolate reductase bound to propargyl-linked antifolates reveal the flexibility of active site loop residues critical for ligand potency and selectivity.
Paulsen JL, Bendel SD, Anderson AC
Chem Biol Drug Des 78 505-12 (2011)
PMID: 21726415

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-179620 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 227 amino acids
Theoretical weight: 26.43 KDa
Source organism: [Candida] glabrata
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q6FPH0 (Residues: 1-217; Coverage: 100%)
Gene name: CAGL0J03894g
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NDP 2 x NDP
1 bound ligand:
Ligand 55V 2 x 55V
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X25
Spacegroup: P41
Unit cell:
a: 42.731Å b: 42.731Å c: 230.839Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.214 0.211 0.267
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 citation in other articles

Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Lamb et al. (2013)
6 more

1 mention without citation

Crystal structures of Candida albicans dihydrofolate reductase bound to propargyl-linked antifolates reveal the flexibility of active site loop residues critical for ligand potency and selectivity.
Paulsen et al. (2011)