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. Author manuscript; available in PMC: 2013 Aug 29.

Published in final edited form as: J Chem Inf Model. 2012 Jun 25;52(7):1886–1897. doi: 10.1021/ci300121p

(a) Ligand-receptor interaction diagram of thioacetyl-Tyr-Pro-Met amide cocrystallized with the anthrax toxin lethal factor (1PWQ.pdb³⁶) (MOE 2010.10). (b) Additional ligand-receptor interaction map of thioacetyl-Tyr-Pro-Met amide bound to LF (1PWQ.pdb³⁶) (PoseViewWeb⁶⁶). (c) Preliminary LF inhibitor pharmacophore model UA4 developed from the 2D enzyme-inhibitor interaction diagrams; green sphere = hydrophobic center; pink spheres = hydrogen-bond acceptors; blue spheres = hydrogen-bond donors (visualized in MOE 2010.10).

(a) Ligand-receptor interaction diagram of thioacetyl-Tyr-Pro-Met amide cocrystallized with the anthrax toxin lethal factor (1PWQ.pdb³⁶) (MOE 2010.10). (b) Additional ligand-receptor interaction map of thioacetyl-Tyr-Pro-Met amide bound to LF (1PWQ.pdb³⁶) (PoseViewWeb⁶⁶). (c) Preliminary LF inhibitor pharmacophore model UA4 developed from the 2D enzyme-inhibitor interaction diagrams; green sphere = hydrophobic center; pink spheres = hydrogen-bond acceptors; blue spheres = hydrogen-bond donors (visualized in MOE 2010.10).