Out of the active site binding pocket for carbonic anhydrase inhibitors

Katia D'Ambrosio; Simone Carradori; Simona M Monti; Martina Buonanno; Daniela Secci; Daniela Vullo; Claudiu T Supuran; Giuseppina De Simone

doi:10.1039/c4cc07320g

Out of the active site binding pocket for carbonic anhydrase inhibitors

Chem Commun (Camb). 2015;51(2):302-5. doi: 10.1039/c4cc07320g.

Authors

Katia D'Ambrosio¹, Simone Carradori, Simona M Monti, Martina Buonanno, Daniela Secci, Daniela Vullo, Claudiu T Supuran, Giuseppina De Simone

Affiliation

¹ Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, 80134, Naples, Italy. gdesimon@unina.it katia.dambrosio@cnr.it.

PMID: 25407638
DOI: 10.1039/c4cc07320g

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.

MeSH terms

Benzoic Acid / chemistry*
Benzoic Acid / pharmacology
Binding Sites
Carbonic Anhydrase II / chemistry
Carbonic Anhydrase II / metabolism*
Carbonic Anhydrase Inhibitors / chemistry*
Carbonic Anhydrase Inhibitors / pharmacology
Catalytic Domain
Crystallography, X-Ray
Humans
Models, Molecular
Molecular Docking Simulation

Substances

Carbonic Anhydrase Inhibitors
Benzoic Acid
Carbonic Anhydrase II