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

Florent Pannetier (1) , Gilles Ohanessian (1) , Gilles Frison (1)

1 DCMR - Laboratoire des mécanismes réactionnels

Large 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.

Mots clés: Carbonic anhydrase; computational chemistry; DFT; large models; zinc; histidine; cysteine; thiolate; coordination; water acidity; bond strengh; hydrogen bond

Domaines: Chimie théorique et/ou physique; Chimie de coordination

Florent Pannetier, Gilles Ohanessian, Gilles Frison. Comparison between alpha- and beta-carbonic anhydrases: can Zn(His)3(H2O) and Zn(His)(Cys)2(H2O) sites lead to equivalent enzymes?. Dalton Transactions, 2011, 40, pp.2696-2698. ⟨10.1039/c0dt01454k⟩. ⟨hal-00555426⟩