› 4wf6

X-ray diffraction
2.65Å resolution

Anthrax toxin lethal factor with bound small molecule inhibitor MK-31

Released:
DOI: 10.2210/pdb4wf6/pdb
PDB entry 4wf6 coloured by chain, front view.
PDB entry 4wf6 coloured by chain, side view.
PDB entry 4wf6 coloured by chain, top view.
Source organism: Bacillus anthracis
Primary publication:
Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.
Kurbanov EK, Chiu TL, Solberg J, Francis S, Maize KM, Fernandez J, Johnson RL, Hawkinson JE, Walters MA, Finzel BC, Amin EA
J Med Chem 58 8723-33 (2015)
PMID: 26492514

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: 519 amino acids
Theoretical weight: 60.44 KDa
Source organism: Bacillus anthracis
Expression system: Escherichia coli
UniProt:
  • Canonical: P15917 (Residues: 298-809; 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 407 1 x 407
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 57.4Å b: 75.2Å c: 138.8Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.186 0.184 0.24
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Targeting Metalloenzymes for Therapeutic Intervention.
Chen et al. (2019)