Binding site comparison for coumarin inhibitors and amine/amino acid activators of human carbonic anhydrases

The first structural analysis comparing the binding mode to the target carbonic anhydrases (CAs, EC 4.2.1.1) of two opposite classes of modulators is presented here: coumarin derivatives act as prodrug CA inhibitors (CAIs), being hydrolyzed by the enzyme esterase activity to 2-hydroxycinnamic acids that occlude the active site entrance; CA activators (CAAs) belonging of the amine and amino acid types, enhance the CA activity by increasing the...