3P58

Human Carbonic Anhydrase in complex with Benzyl (Methyl) Carbamodithoic Acid

Summary for 3P58

• Entry DOI: 10.2210/pdb3p58/pdb
• Related: 3P5A 3P5L
• Descriptor: Carbonic anhydrase 2, ZINC ION, benzyl(methyl)carbamodithioic acid, ... (4 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: 29551.79

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

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

Experimental method

X-RAY DIFFRACTION (1.49 Å)