› 3nj8

X-ray diffraction
2.7Å resolution

Crystal structure of T. gondii enoyl acyl carrier protein reductase with bound triclosan like inhibitor

Released:
DOI: 10.2210/pdb3nj8/pdb
PDB entry 3nj8 coloured by chain, front view.
PDB entry 3nj8 coloured by chain, side view.
PDB entry 3nj8 coloured by chain, top view.
Source organism: Toxoplasma gondii
Primary publication:
Identification and development of novel inhibitors of Toxoplasma gondii enoyl reductase.
Tipparaju SK, Muench SP, Mui EJ, Ruzheinikov SN, Lu JZ, Hutson SL, Kirisits MJ, Prigge ST, Roberts CW, Henriquez FL, Kozikowski AP, Rice DW, McLeod RL
J Med Chem 53 6287-300 (2010)
PMID: 20698542

Function and Biology Details

Reaction catalysed: 
An acyl-[acyl-carrier protein] + NAD(+) = a trans-2,3-dehydroacyl-[acyl-carrier protein] + NADH
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-180409 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Enoyl-acyl carrier reductase ENR Chains: A, B
Molecule details ›
Chains: A, B
Length: 315 amino acids
Theoretical weight: 33.39 KDa
Source organism: Toxoplasma gondii
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q6UCJ9 (Residues: 103-417; Coverage: 81%)
Gene names: ENR, TGRH88_064800
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAD 2 x NAD
1 bound ligand:
Ligand NJ8 2 x NJ8
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SRS BEAMLINE PX14.1
Spacegroup: P3221
Unit cell:
a: 78.256Å b: 78.256Å c: 189.077Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.276 0.274 0.322
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

9 review citations

Clinically Available Medicines Demonstrating Anti-Toxoplasma Activity.
Neville et al. (2015)
8 more

1 mention without citation

Identification and development of novel inhibitors of Toxoplasma gondii enoyl reductase.
Tipparaju et al. (2010)