Fig. 3.

Docking of two inhibitors in the models of two TgHDACs. Model of S7W8W1 from T. gondii GT1 in complex with ligand 363 (A). Model of A0A125YPH2 from T. gondii GT1 in complex with ligand 350 (B). Both models were deduced automatically using the server @TOME-2 and ligands were docked using PLANTS and a shape restraint extracted from a co-crystallized ligand. The putative binding site of the zinc atom is indicated by the symbol Zn. The chelating sidechains are shown as wireframe. Similarly the two phenylalanine and the aspartate residues interacting with the benzohydroxamate inhibitors are shown (discussed in the text). Only one hydrogen bond (black dashed line) is predicted and shown for each compound beside the interactions involving the hydroxamate group which are not shown for clarity. The zinc atom is shown as a grey sphere. The figure was drawn using pymol (www.pymol.org).