A Combined Crystallographic and Theoretical Study Explains the Capability of Carboxylic Acids to Adopt Multiple Binding Modes in the Active Site of Carbonic Anhydrases

Carboxylates are the least investigated class of inhibitors of carbonic anhydrases (CAs). Here we explain the versatility of binding of these molecules to CAs by examining a new adduct of hCA II with N‐carboxymethyl‐saccharin. Mapping enzymes: Carboxylates are the least investigated class of inhibit...

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Veröffentlicht in:	Chemistry : a European journal 2016-01, Vol.22 (1), p.97-100
Hauptverfasser:	Langella, Emma, D'Ambrosio, Katia, D'Ascenzio, Melissa, Carradori, Simone, Monti, Simona M., Supuran, Claudiu T., De Simone, Giuseppina
Format:	Artikel
Sprache:	eng
Schlagworte:	Acids Adducts Binding Binding Sites Carbonic anhydrase Carbonic Anhydrase II - chemistry Carbonic Anhydrase Inhibitors - chemistry carbonic anhydrases Carbonic Anhydrases - chemistry Carboxylates Carboxylic acids Carboxylic Acids - chemistry Catalytic Domain Chemistry Crystallography Crystallography, X-Ray drug design Enzymes Inhibitors Models, Molecular Saccharin Saccharin - analogs & derivatives Saccharin - chemistry Sulfonamides - chemistry theoretical calculations Versatility X-ray structures
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Zusammenfassung:	Carboxylates are the least investigated class of inhibitors of carbonic anhydrases (CAs). Here we explain the versatility of binding of these molecules to CAs by examining a new adduct of hCA II with N‐carboxymethyl‐saccharin. Mapping enzymes: Carboxylates are the least investigated class of inhibitors of carbonic anhydrases (CAs). Here we explain the versatility of binding of these molecules to CAs by examining a new adduct of CA II with N‐carboxymethyl‐saccharin (see figure).
ISSN:	0947-6539 1521-3765
DOI:	10.1002/chem.201503748