› 2qio

X-ray diffraction
2.44Å resolution

X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase from Bacillus Anthracis with Triclosan

Released:
DOI: 10.2210/pdb2qio/pdb
PDB entry 2qio coloured by chain, front view.
PDB entry 2qio coloured by chain, side view.
PDB entry 2qio coloured by chain, top view.
Source organism: Bacillus anthracis
Primary publication:
Design and synthesis of aryl ether inhibitors of the Bacillus anthracis enoyl-ACP reductase.
Tipparaju SK, Mulhearn DC, Klein GM, Chen Y, Tapadar S, Bishop MH, Yang S, Chen J, Ghassemi M, Santarsiero BD, Cook JL, Johlfs M, Mesecar AD, Johnson ME, Kozikowski AP
ChemMedChem 3 1250-68 (2008)
PMID: 18663709

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-105730 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Enoyl-[acyl-carrier-protein] reductase [NADH] Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 256 amino acids
Theoretical weight: 27.77 KDa
Source organism: Bacillus anthracis
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A0A6L8PBX8 (Residues: 1-256; Coverage: 100%)
Gene names: GBAA_1232, fabI
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAD 4 x NAD
1 bound ligand:
Ligand TCL 4 x TCL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-BM
Spacegroup: P212121
Unit cell:
a: 72.367Å b: 89.024Å c: 186.049Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.176 0.176 0.223
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

6 review citations

The Halogen Bond.
Cavallo et al. (2016)
5 more

4 mentions without citation

New developments in vaccines, inhibitors of anthrax toxins, and antibiotic therapeutics for Bacillus anthracis.
Beierlein et al. (2011)
3 more