Report: Anthrax Lethal Factor Complexed With Hydroxamate Inhibitor
Initial View of Protein-Drug Complex
Overall, the drug is well-buried in the binding pocket. The binding pocket is shown as line segments connecting atoms. The bound drug is shown as thicker line segments.
The active site zinc atom (light blue) is coordinated by three residues: 2 histidines and 1 glutamic acid (magenta). The drug binds very tightly to the zinc atom via 2 oxygen atoms, and thus prevents the protein from being able to function.
Another interaction occurs between the aromatic ring of one histidine and the aromatic ring of the drug.
Three polar interactions between the drug molecule and protein (shades of magenta) contribute substantially to binding . A non-polar interaction (light green) also contributes to binding to a lesser degree.
Another polar interaction between protein and drug may contribute to binding, as well.