title: Comparison between α- and β-carbonic anhydrases: can Zn(His)3(H2O) and Zn(His)(Cys)2(H2O) sites lead to equivalent enzymes?
abstract: Large models of α- and β-carbonic anhydrases were compared using DFT calculations. They indicate similar acidity of the coordinated water molecule and zinc affinity. This explains their similar mechanism of action, despite the wide difference in their first coordination sphere.
authors.affiliation: Laboratoire des Mécanismes Réactionnels, Département de Chimie, Ecole Polytechnique and CNRS, 91128 Palaiseau Cedex, France.
authors.forename: Florent
authors.initials: F
authors.lastname: Pannetier
authors.forename: Gilles
authors.initials: G
authors.lastname: Ohanessian
authors.forename: Gilles
authors.initials: G
authors.lastname: Frison
mesh_terms: D001665:Binding Sites; D002256:Carbonic Anhydrases / Q000737:chemistry*; D003545:Cysteine / Q000737:chemistry*; D006639:Histidine / Q000737:chemistry*; D017434:Protein Structure, Tertiary; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*; D015032:Zinc / Q000737:chemistry*
chemical_list: D014867:Water; D006639:Histidine; D002256:Carbonic Anhydrases; D015032:Zinc; D003545:Cysteine