title: Out of the active site binding pocket for carbonic anhydrase inhibitors.
abstract: A structural study of the adduct which 2-benzylsulfinylbenzoic acid forms with human carbonic anhydrase II is reported, showing a binding mode completely different from any other class of carbonic anhydrase inhibitors investigated so far; this carboxylate binds in a pocket situated out of the enzyme active site.
authors.affiliation: Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, 80134, Naples, Italy. gdesimon@unina.it katia.dambrosio@cnr.it.
authors.forename: Katia
authors.initials: K
authors.lastname: D'Ambrosio
authors.forename: Simone
authors.initials: S
authors.lastname: Carradori
authors.forename: Simona M
authors.initials: SM
authors.lastname: Monti
authors.forename: Martina
authors.initials: M
authors.lastname: Buonanno
authors.forename: Daniela
authors.initials: D
authors.lastname: Secci
authors.forename: Daniela
authors.initials: D
authors.lastname: Vullo
authors.forename: Claudiu T
authors.initials: CT
authors.lastname: Supuran
authors.forename: Giuseppina
authors.initials: G
authors.lastname: De Simone
mesh_terms: D019817:Benzoic Acid / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D024402:Carbonic Anhydrase II / Q000737:chemistry / Q000378:metabolism*; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D020134:Catalytic Domain; D018360:Crystallography, X-Ray; D006801:Humans; D008958:Models, Molecular; D062105:Molecular Docking Simulation
chemical_list: D002257:Carbonic Anhydrase Inhibitors; D019817:Benzoic Acid; D024402:Carbonic Anhydrase II