› 1zxv

X-ray diffraction
2.67Å resolution

X-Ray Crystal Structure of the Anthrax Lethal Factor Bound to a Small Molecule Inhibitor, BI-MFM3, 3-{5-[5-(4-Chloro-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-propionic acid.

Released:
DOI: 10.2210/pdb1zxv/pdb
PDB entry 1zxv coloured by chain, front view.
PDB entry 1zxv coloured by chain, side view.
PDB entry 1zxv coloured by chain, top view.
Source organism: Bacillus anthracis
Primary publication:
Efficient synthetic inhibitors of anthrax lethal factor.
Forino M, Johnson S, Wong TY, Rozanov DV, Savinov AY, Li W, Fattorusso R, Becattini B, Orry AJ, Jung D, Abagyan RA, Smith JW, Alibek K, Liddington RC, Strongin AY, Pellecchia M
Proc Natl Acad Sci U S A 102 9499-504 (2005)
PMID: 15983377

Function and Biology Details

Reaction catalysed: 
Preferred amino acids around the cleavage site can be denoted BBBBxHx-|-H, in which B denotes Arg or Lys, H denotes a hydrophobic amino acid, and x is any amino acid. The only known protein substrates are mitogen-activated protein (MAP) kinase kinases.
Biochemical function:
Biological process:
  • not assigned
Cellular component:
Sequence domains:
Structure domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-176027 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
ATLF-like domain-containing protein Chains: A, B
Molecule details ›
Chains: A, B
Length: 776 amino acids
Theoretical weight: 90.36 KDa
Source organism: Bacillus anthracis
Expression system: Bacillus anthracis
UniProt:
  • Canonical: Q52NH3 (Residues: 34-809; Coverage: 96%)
Gene name: lef
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand ZN 2 x ZN
Ligand MFM 2 x MFM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E
Spacegroup: P21
Unit cell:
a: 95.96Å b: 136.65Å c: 97.9Å
α: 90° β: 98.23° γ: 90°
R-values:
R R work R free
0.231 0.231 0.272
Expression system: Bacillus anthracis

Quick links

Citations

22 review citations

A decade of fragment-based drug design: strategic advances and lessons learned.
Hajduk et al. (2007)
21 more

8 mentions without citation

Statistical analysis, optimization, and prioritization of virtual screening parameters for zinc enzymes including the anthrax toxin lethal factor.
Maize et al. (2014)
7 more