› 4ige

X-ray diffraction
2.15Å resolution

Crystal structure of Plasmodium falciparum FabI complexed with NAD and inhibitor 7-(4-Chloro-2-hydroxyphenoxy)-4-methyl-2H-chromen-2-one

Released:
DOI: 10.2210/pdb4ige/pdb
PDB entry 4ige coloured by chain, front view.
PDB entry 4ige coloured by chain, side view.
PDB entry 4ige coloured by chain, top view.
Source organism: Plasmodium falciparum 3D7
Primary publication:
Design, synthesis, and biological and crystallographic evaluation of novel inhibitors of Plasmodium falciparum enoyl-ACP-reductase (PfFabI).
Belluti F, Perozzo R, Lauciello L, Colizzi F, Kostrewa D, Bisi A, Gobbi S, Rampa A, Bolognesi ML, Recanatini M, Brun R, Scapozza L, Cavalli A
J Med Chem 56 7516-26 (2013)
PMID: 24063369

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 dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-111614 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Enoyl-acyl carrier reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 345 amino acids
Theoretical weight: 39.27 KDa
Source organism: Plasmodium falciparum 3D7
Expression system: Escherichia coli
UniProt:
  • Canonical: C6KSZ2 (Residues: 96-432; Coverage: 82%)
Gene name: PF3D7_0615100
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAD 2 x NAD
3 bound ligands:
Ligand CHJ 2 x CHJ
Ligand GOL 4 x GOL
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P43212
Unit cell:
a: 131.487Å b: 131.487Å c: 82.858Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.164 0.162 0.202
Expression system: Escherichia coli

Quick links

Citations

3 review citations

From crystal to compound: structure-based antimalarial drug discovery.
Drinkwater et al. (2014)
2 more

3 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)
2 more