› 8s65

Hybrid

1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) as target for anti Toxoplasma gondii compounds: crystal structure, biochemical characterization and biological evaluation of inhibitors

Released:
DOI: 10.2210/pdb8s65/pdb
PDB entry 8s65 coloured by chain, front view.
PDB entry 8s65 coloured by chain, side view.
PDB entry 8s65 coloured by chain, top view.
Source organism: Toxoplasma gondii
Primary publication:
1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) as target for anti Toxoplasma gondii agents: crystal structure, biochemical characterisation and biological evaluation of inhibitors.
Mazzone F, Hoeppner A, Reiners J, Gertzen CGW, Applegate V, Abdullaziz MA, Gottstein J, Degrandi D, Wesemann M, Kurz T, Smits SH, Pfeffer K
Biochem J (2024)
PMID: 39105673

Function and Biology Details

Reaction catalysed: 
2-C-methyl-D-erythritol 4-phosphate + NADP(+) = 1-deoxy-D-xylulose 5-phosphate + NADPH
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-579483 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
1-deoxy-D-xylulose-5-phosphate reductoisomerase Chains: A, B
Molecule details ›
Chains: A, B
Length: 472 amino acids
Theoretical weight: 51.89 KDa
Source organism: Toxoplasma gondii
Expression system: Escherichia coli
UniProt:
  • Canonical: S8ESX0 (Residues: 183-632; Coverage: 74%)
Gene name: TGME49_214850
Sequence domains:

Ligands and Environments


Cofactor: Ligand NAP 2 x NAP
3 bound ligands:
Ligand FOM 2 x FOM
Ligand CL 2 x CL
Ligand MG 4 x MG
No modified residues

Experiments and Validation Details

Experimental Method: X-ray diffraction, X-ray solution scattering
X-ray source: ESRF BEAMLINE ID30B
Spacegroup: P65
Unit cell:
a: 159.524Å b: 159.524Å c: 75.873Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.196 0.194 0.225
Expression system: Escherichia coli

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