4DV8: Anthrax Lethal Factor metalloproteinase in complex with the Hydroxamic acid based small molecule PT8421

Citation:
Abstract
Four core structures capable of providing sub-nanomolar inhibitors of anthrax lethal factor (LF) were evaluated by comparing the potential for toxicity, physicochemical properties, in vitro ADME profiles, and relative efficacy in a rat lethal toxin (LT) model of LF intoxication. Poor efficacy in the rat LT model exhibited by the phenoxyacetic acid series (3) correlated with low rat microsome and plasma stability. Specific molecular interactions contributing to the high affinity of inhibitors with a secondary amine in the C2-side chain were revealed by X-ray crystallography.
PDB ID: 4DV8Download
MMDB ID: 98052
PDB Deposition Date: 2012/2/22
Updated in MMDB: 2017/11
Experimental Method:
x-ray diffraction
Resolution: 1.632  Å
Source Organism:
Similar Structures:
Biological Unit for 4DV8: monomeric; determined by author and by software (PISA)
Molecular Components in 4DV8
Label Count Molecule
Protein (1 molecule)
1
Lethal Factor(Gene symbol: pxo1_107)
Molecule annotation
Chemicals (3 molecules)
1
1
2
1
3
1
* Click molecule labels to explore molecular sequence information.

Citing MMDB
.