6GOT

Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(phenethylthio)benzenesulfonamide

Summary for 6GOT

Entry DOI	10.2210/pdb6got/pdb
Descriptor	Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (5 entities in total)
Functional Keywords	lyase
Biological source	Homo sapiens (Human)
Total number of polymer chains	1
Total formula weight	29832.06
Authors	Ferraroni, M.,Supuran, C.T.,Angeli, A. (deposition date: 2018-06-04, release date: 2018-10-03, Last modification date: 2024-01-17)
Primary citation	Angeli, A.,Tanini, D.,Capperucci, A.,Malevolti, G.,Turco, F.,Ferraroni, M.,Supuran, C.T. Synthesis of different thio-scaffolds bearing sulfonamide with subnanomolar carbonic anhydrase II and IX inhibitory properties and X-ray investigations for their inhibitory mechanism. Bioorg. Chem., 81:642-648, 2018 Cited by PubMed Abstract: Several new molecules with different thio-scaffolds were designed, synthesised, and evaluated biologically as inhibitors of Carbonic Anhydrases (CAIs). The structure-activity relationship analysis identified thioether derivatives, here reported, as a potent and selective CAIs against hCA II and hCA IX. High resolution X-ray structure of inhibitor bound hCA II revealed extensive interactions with the hydrophobic pocket of active site and provided molecular insight into the binding properties of these new inhibitors. PubMed: 30253337 DOI: 10.1016/j.bioorg.2018.09.028 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.56 Å)

Structure validation