Comparison between alpha- and beta-carbonic anhydrases: can Zn(His)3(H2O) and Zn(His)(Cys)2(H2O) sites lead to equivalent enzymes?

Abstract

International audienceLarge models of alpha- and beta-carbonic anhydrases were compared using DFT calculations. They indicate similar acidity of coordinated water molecule and zinc affinity. This explains their similar mechanism of action, despite the wide difference in their first coordination sphere