› 4dv8

X-ray diffraction
1.63Å resolution

Anthrax Lethal Factor metalloproteinase in complex with the Hydroxamic acid based small molecule PT8421

Released:
DOI: 10.2210/pdb4dv8/pdb
PDB entry 4dv8 coloured by chain, front view.
PDB entry 4dv8 coloured by chain, side view.
PDB entry 4dv8 coloured by chain, top view.
Source organism: Bacillus anthracis
Primary publication:
Antidotes to anthrax lethal factor intoxication. Part 3: Evaluation of core structures and further modifications to the C2-side chain.
Jiao GS, Kim S, Moayeri M, Crown D, Thai A, Cregar-Hernandez L, McKasson L, Sankaran B, Lehrer A, Wong T, Johns L, Margosiak SA, Leppla SH, Johnson AT
Bioorg Med Chem Lett 22 2242-6 (2012)
PMID: 22342144

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:
  • not assigned
Sequence 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 Chain: A
Molecule details ›
Chain: A
Length: 526 amino acids
Theoretical weight: 61.39 KDa
Source organism: Bacillus anthracis
Expression system: Escherichia coli
UniProt:
  • Canonical: P15917 (Residues: 296-809; Coverage: 66%)
Gene names: BXA0172, GBAA_pXO1_0172, lef, pXO1-107
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand ZN 1 x ZN
Ligand 0LX 1 x 0LX
Ligand MLI 1 x MLI
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P212121
Unit cell:
a: 57.09Å b: 74.253Å c: 139.53Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.179 0.204
Expression system: Escherichia coli

Quick links

Citations

5 review citations

Anthrax Pathogenesis.
Moayeri et al. (2015)
4 more

2 mentions without citation

Polyvalent Proteins, a Pervasive Theme in the Intergenomic Biological Conflicts of Bacteriophages and Conjugative Elements.
Iyer et al. (2017)
1 more