Fig. 2. Left: Full HDAC8 structure showing position of active site. Center: Active site of HDAC8 with zinc ion, water molecule, and part of the substrate molecule shown in ball and stick model. Right: Topological structure of HDAC8 enzyme–substrate complex from nuclear configuration 1 zoomed in on atoms of interest. A contour plot of ρ is shown through the plane defined by the Zn2+, Ow, and O1 atoms. Bond paths are shown with black lines, bond CPs are small red spheres, and ring CPs are small green spheres. Atoms involved in key bonding interactions for enzyme function and metal binding are labelled.
