3P5L

Human Carbonic Anhydrase complexed with sodium 4-cyano-4-phenylpiperidine-1-carbodithioate

Summary for 3P5L

Entry DOI	10.2210/pdb3p5l/pdb
Related	3P58 3P5A
Descriptor	Carbonic anhydrase 2, ZINC ION, 4-cyano-4-phenylpiperidine-1-carbodithioic acid, ... (5 entities in total)
Functional Keywords	carbothioates, hcaii inhibitors, lyase-inhibitor complex, lyase/inhibitor
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm : P00918
Total number of polymer chains	1
Total formula weight	29695.00
Authors	Aggarwal, M.,McKenna, R. (deposition date: 2010-10-08, release date: 2011-10-19, Last modification date: 2024-02-21)
Primary citation	Carta, F.,Aggarwal, M.,Maresca, A.,Scozzafava, A.,McKenna, R.,Supuran, C.T. Dithiocarbamates: a new class of carbonic anhydrase inhibitors. Crystallographic and kinetic investigations. Chem.Commun.(Camb.), 48:1868-1870, 2012 Cited by PubMed Abstract: The zinc enzyme carbonic anhydrase (CA, EC 4.2.1.1) is inhibited by several classes of zinc-binders (sulfonamides, sulfamates, and sulfamides) as well as by compounds which do not interact with the metal ion (phenols, polyamines and coumarins). Here we report a new class of potent CA inhibitors which bind the zinc ion: the dithiocarbamates (DTCs). They coordinate to the zinc ion from the enzyme active site in monodentate manner and establish many favorable interactions with amino acid residues nearby. Several low nanomolar CA I, II and IX inhibitors were detected. PubMed: 22218610 DOI: 10.1039/c2cc16395k PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.498 Å)

Structure validation