› 1vj3

X-ray diffraction
2.1Å resolution

STRUCTURAL STUDIES ON BIO-ACTIVE COMPOUNDS. CRYSTAL STRUCTURE AND MOLECULAR MODELING STUDIES ON THE PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COFACTOR COMPLEX WITH TAB, A HIGHLY SELECTIVE ANTIFOLATE.

Released:
DOI: 10.2210/pdb1vj3/pdb
PDB entry 1vj3 coloured by chain, front view.
PDB entry 1vj3 coloured by chain, side view.
PDB entry 1vj3 coloured by chain, top view.
Source organism: Pneumocystis carinii
Primary publication:
Structural studies on bioactive compounds. 30. Crystal structure and molecular modeling studies on the Pneumocystis carinii dihydrofolate reductase cofactor complex with TAB, a highly selective antifolate.
Cody V, Chan D, Galitsky N, Rak D, Luft JR, Pangborn W, Queener SF, Laughton CA, Stevens MF
Biochemistry 39 3556-64 (2000)
PMID: 10736154

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: 205 amino acids
Theoretical weight: 23.79 KDa
Source organism: Pneumocystis carinii
Expression system: Escherichia coli
UniProt:
  • Canonical: P16184 (Residues: 2-206; Coverage: 100%)
Sequence domains: Dihydrofolate reductase
Structure domains: Dihydrofolate Reductase, subunit A

Ligands and Environments


Cofactor: Ligand NDP 1 x NDP
1 bound ligand:
Ligand TAB 1 x TAB
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P21
Unit cell:
a: 37.481Å b: 43.137Å c: 61.288Å
α: 90° β: 94.74° γ: 90°
R-values:
R R work R free
0.19 not available not available
Expression system: Escherichia coli

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Citations

3 review citations

Modeling kinetics of subcellular disposition of chemicals.
Balaz S. (2009)
2 more