5J8Z

Human carbonic anhydrase II in complex with ligand

Summary for 5J8Z

Entry DOI	10.2210/pdb5j8z/pdb
Descriptor	Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (6 entities in total)
Functional Keywords	cytoplasm, lyase, 2-thio-6-oxo-1, 6-dihydropyrimidines, sulfonamides
Biological source	Homo sapiens (Human)
Cellular location	Cytoplasm : P00918
Total number of polymer chains	1
Total formula weight	30614.72
Authors	Alterio, V.,De Simone, G. (deposition date: 2016-04-08, release date: 2016-06-29, Last modification date: 2024-01-10)
Primary citation	Vullo, D.,Supuran, C.T.,Scozzafava, A.,De Simone, G.,Monti, S.M.,Alterio, V.,Carta, F. Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors. Bioorg.Med.Chem., 24:3643-3648, 2016 Cited by PubMed Abstract: Herein we report an in vitro kinetic evaluation against the most relevant human carbonic anhydrase (hCA, EC 4.2.1.1) isoforms (I, II, IX and XII) of a small series of lactate dehydrogenase (LDH, EC 1.1.1.27) inhibitors. All compounds contain a primary sulfonamide zinc-binding group (ZBG) substituted with the 2-thio-6-oxo-1,6-dihydropyrimidine scaffold. By means of X-ray crystallographic experiments we explored the ligand-enzyme binding modes, thus highlighting the contribution of the 2-thio-6-oxo-1,6-dihydropyrimidine moiety to the stabilization of the complex. PubMed: 27316543 DOI: 10.1016/j.bmc.2016.06.005 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.7 Å)

Structure validation