Figure 4: SaThim active site with bound substrates.

SaThiM active site with bound THZ (a), cpd 1 (b) and cpd 2 (c). The active site residues are shown in stick representation with carbon chain atoms in the respective chain color, nitrogen in blue, oxygen in red and sulphur in yellow. For THZ carbon atoms are colored in cyan, for cpd 1 in magenta and for cpd 2 in orange. Waters are displayed as red and Mg2+ ions as green spheres. H-bonds are shown as dashed lines. Consensus nomenclature of the substrate THZ and selected lead compounds cpd 1 and cpd 2 are shown, respectively.