› 1e26

X-ray diffraction
2Å resolution

Design, Synthesis and X-ray Crystal Structure of a Potent Dual Inhibitor of Thymidylate Synthase and Dihydrofolate Reductase as an Antitumor Agent.

Released:
DOI: 10.2210/pdb1e26/pdb
PDB entry 1e26 coloured by chain, front view.
PDB entry 1e26 coloured by chain, side view.
PDB entry 1e26 coloured by chain, top view.
Source organism: Pneumocystis carinii
Primary publication:
Ligand-induced conformational changes in the crystal structures of Pneumocystis carinii dihydrofolate reductase complexes with folate and NADP+.
Cody V, Galitsky N, Rak D, Luft JR, Pangborn W, Queener SF
Biochemistry 38 4303-12 (1999)
PMID: 10194348

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 domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147657 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dihydrofolate reductase Chain: A
Molecule details ›
Chain: A
Length: 206 amino acids
Theoretical weight: 23.92 KDa
Source organism: Pneumocystis carinii
Expression system: Escherichia coli
UniProt:
  • Canonical: P16184 (Residues: 1-206; Coverage: 100%)
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NAP 1 x NAP
1 bound ligand:
Ligand GPB 1 x GPB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200HB
Spacegroup: P21
Unit cell:
a: 37.332Å b: 43.231Å c: 61.241Å
α: 90° β: 94.59° γ: 90°
R-values:
R R work R free
0.218 0.218 0.297
Expression system: Escherichia coli

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Citations

4 review citations

Tetrazoles via Multicomponent Reactions.
Neochoritis et al. (2019)
3 more

1 mention without citation

Functional and DNA-protein binding studies of WRKY transcription factors and their expression analysis in response to biotic and abiotic stress in wheat (Triticum aestivum L.).
Satapathy et al. (2018)