› 1pwu

X-ray diffraction
2.7Å resolution

Crystal Structure of Anthrax Lethal Factor complexed with (3-(N-hydroxycarboxamido)-2-isobutylpropanoyl-Trp-methylamide), a known small molecule inhibitor of matrix metalloproteases.

Released:
DOI: 10.2210/pdb1pwu/pdb
PDB entry 1pwu coloured by chain, front view.
PDB entry 1pwu coloured by chain, side view.
PDB entry 1pwu coloured by chain, top view.
Source organism: Bacillus anthracis
Primary publication:
The structural basis for substrate and inhibitor selectivity of the anthrax lethal factor.
Turk BE, Wong TY, Schwarzenbacher R, Jarrell ET, Leppla SH, Collier RJ, Liddington RC, Cantley LC
Nat Struct Mol Biol 11 60-6 (2004)
PMID: 14718924

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:
Cellular component:
Sequence domains:
Structure domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147525 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Lethal factor Chains: A, B
Molecule details ›
Chains: A, B
Length: 776 amino acids
Theoretical weight: 90.33 KDa
Source organism: Bacillus anthracis
Expression system: Bacillus anthracis
UniProt:
  • Canonical: P15917 (Residues: 34-809; Coverage: 100%)
Gene names: BXA0172, GBAA_pXO1_0172, lef, pXO1-107
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand ZN 2 x ZN
Ligand GM6 2 x GM6
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X12C
Spacegroup: P21
Unit cell:
a: 96.7Å b: 137.4Å c: 98.3Å
α: 90° β: 98° γ: 90°
R-values:
R R work R free
0.235 0.235 0.27
Expression system: Bacillus anthracis

Quick links

Citations

33 review citations

Targeting virulence: a new paradigm for antimicrobial therapy.
Clatworthy et al. (2007)
32 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