› 2foi

X-ray diffraction
2.5Å resolution

Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase.

Released:
DOI: 10.2210/pdb2foi/pdb
PDB entry 2foi coloured by chain, front view.
PDB entry 2foi coloured by chain, side view.
PDB entry 2foi coloured by chain, top view.
Source organism: Plasmodium falciparum 3D7
Primary publication:
X-ray structural analysis of Plasmodium falciparum enoyl acyl carrier protein reductase as a pathway toward the optimization of triclosan antimalarial efficacy.
Freundlich JS, Wang F, Tsai HC, Kuo M, Shieh HM, Anderson JW, Nkrumah LJ, Valderramos JC, Yu M, Kumar TR, Valderramos SG, Jacobs WR, Schiehser GA, Jacobus DP, Fidock DA, Sacchettini JC
J Biol Chem 282 25436-44 (2007)
PMID: 17567585

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

Assemblies composition:
hetero tetramer (preferred)
hetero octamer
Assembly name:
PDBe Complex ID:
PDB-CPX-111615 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Enoyl-acyl carrier reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 269 amino acids
Theoretical weight: 30.36 KDa
Source organism: Plasmodium falciparum 3D7
Expression system: Escherichia coli
UniProt:
  • Canonical: C6KSZ2 (Residues: 97-365; Coverage: 66%)
Gene name: PF3D7_0615100
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain
Enoyl-acyl carrier reductase Chains: C, D
Molecule details ›
Chains: C, D
Length: 60 amino acids
Theoretical weight: 6.83 KDa
Source organism: Plasmodium falciparum 3D7
Expression system: Escherichia coli
UniProt:
  • Canonical: C6KSZ2 (Residues: 366-425; Coverage: 15%)
Gene name: PF3D7_0615100
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: Enoyl acyl carrier protein reductase

Ligands and Environments


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

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P43212
Unit cell:
a: 130.861Å b: 130.861Å c: 82.687Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.193 0.255
Expression system: Escherichia coli

Quick links

Citations

7 review citations

New medicines to improve control and contribute to the eradication of malaria.
Wells et al. (2009)
6 more

2 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)
1 more