Fig. 5. Binding site mapping and covalent docking models. (A) Overlay of the DJ-1 binding site map with the crystal structure of DJ-1 in complex with 1 (PDB: 6AFL). Yellow indicates hydrophobic area. Red and blue indicates areas favourable for hydrogen bond acceptors and donors respectively. White spheres delineate the size of the site. Superimposed docking poses of 12 (B, orange) and 9 (C, magenta) with the DJ-1 crystal structure in complex with 1.
