5LMD

The crystal structure of hCA II in complex with a benzoxaborole inhibitor

Summary for 5LMD

Entry DOI	10.2210/pdb5lmd/pdb
Descriptor	Carbonic anhydrase 2, ZINC ION, 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea, ... (4 entities in total)
Functional Keywords	benzoxaborole, zinc enzyme, inhibitor, lyase
Biological source	Homo sapiens (Human)
Cellular location	Cytoplasm : P00918
Total number of polymer chains	1
Total formula weight	29871.85
Authors	De Simone, G.,Alterio, V.,Esposito, D.,Di Fiore, A. (deposition date: 2016-07-29, release date: 2016-10-19, Last modification date: 2024-01-10)
Primary citation	Alterio, V.,Cadoni, R.,Esposito, D.,Vullo, D.,Fiore, A.D.,Monti, S.M.,Caporale, A.,Ruvo, M.,Sechi, M.,Dumy, P.,Supuran, C.T.,Simone, G.,Winum, J.Y. Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem.Commun.(Camb.), 52:11983-11986, 2016 Cited by PubMed Abstract: In this paper we report the synthesis of a series of benzoxaborole derivatives, their inhibition properties against some carbonic anhydrases (CAs), recognized as important drug targets, and the characterization of the binding mode of these molecules to the CA active site. Our data provide the first experimental evidence that benzoxaboroles can be efficiently used as CA inhibitors. PubMed: 27722534 DOI: 10.1039/c6cc06399c PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.7 Å)

Structure validation