› 1zxl

X-ray diffraction
3Å resolution

Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase. Part 1:4'-Substituted Triclosan Derivatives

Released:
DOI: 10.2210/pdb1zxl/pdb
PDB entry 1zxl coloured by chain, front view.
PDB entry 1zxl coloured by chain, side view.
PDB entry 1zxl coloured by chain, top view.
Source organism: Plasmodium falciparum
Primary publication:
Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. Part 1: 4'-substituted triclosan derivatives.
Freundlich JS, Anderson JW, Sarantakis D, Shieh HM, Yu M, Valderramos JC, Lucumi E, Kuo M, Jacobs WR, Fidock DA, Schiehser GA, Jacobus DP, Sacchettini JC
Bioorg Med Chem Lett 15 5247-52 (2005)
PMID: 16198563

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 domain:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-189626 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Enoyl-acyl carrier reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 336 amino acids
Theoretical weight: 38.1 KDa
Source organism: Plasmodium falciparum
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9BH77 (Residues: 97-432; Coverage: 82%)
Gene name: FabI
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 JP1 2 x JP1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: P43212
Unit cell:
a: 131.455Å b: 131.455Å c: 82.536Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.195 0.191 0.278
Expression system: Escherichia coli

Quick links

Citations

9 review citations

A medicinal chemist's guide to molecular interactions.
Bissantz et al. (2010)
8 more

4 mentions without citation

The Potential of Secondary Metabolites from Plants as Drugs or Leads against Protozoan Neglected Diseases-Part III: In-Silico Molecular Docking Investigations.
Ogungbe et al. (2016)
3 more