4MDG

Closo Carborane Carbonic Anhydrase Inhibitor

Summary for 4MDG

Entry DOI	10.2210/pdb4mdg/pdb
Related	4MDL 4MDM
Descriptor	Carbonic anhydrase 2, ZINC ION, 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane, ... (4 entities in total)
Functional Keywords	carbonic anhydrase inhibitor complex, lyase-lyase inhibitor complex, lyase/lyase inhibitor
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm : P00918
Total number of polymer chains	1
Total formula weight	29377.45
Authors	Brynda, J.,Mader, P.,Rezacova, P. (deposition date: 2013-08-22, release date: 2014-01-01, Last modification date: 2024-02-28)
Primary citation	Brynda, J.,Mader, P.,Sicha, V.,Fabry, M.,Poncova, K.,Bakardiev, M.,Gruner, B.,Cigler, P.,Rezacova, P. Carborane-based carbonic anhydrase inhibitors. Angew.Chem.Int.Ed.Engl., 52:13760-13763, 2013 Cited by PubMed Abstract: CA inhibitors: Human carbonic anhydrases (CAs) are diagnostic and therapeutic targets. Various carborane cages are shown to act as active-site-directed inhibitors, and substitution with a sulfamide group and other substituents leads to compounds with high selectivity towards the cancer-specific isozyme IX. Crystal structures of the carboranes in the active site provide information that can be applied to the structure-based design of specific inhibitors. PubMed: 24307504 DOI: 10.1002/anie.201307583 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.35 Å)

Structure validation