3P5A
Human Carbonic Anhydrase complexed with Sodium morpholinocarbodithioate
Summary for 3P5A
| Entry DOI | 10.2210/pdb3p5a/pdb |
| Related | 3P58 3P5L |
| Descriptor | Carbonic anhydrase 2, ZINC ION, morpholine-4-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 | 29595.87 |
| 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.,Masini, E.,Supuran, C.T. Dithiocarbamates strongly inhibit carbonic anhydrases and show antiglaucoma action in vivo J.Med.Chem., 55:1721-1730, 2012 Cited by PubMed Abstract: A series of dithiocarbamates were prepared by reaction of primary/secondary amines with carbon disulfide in the presence of bases. These compounds were tested for the inhibition of four human (h) isoforms of the zinc enzyme carbonic anhydrase, CA (EC 4.2.1.1), hCA I, II, IX, and XII, involved in pathologies such as glaucoma (CA II and XII) or cancer (CA IX). Several low nanomolar inhibitors targeting these CAs were detected. The X-ray crystal structure of the hCA II adduct with morpholine dithiocarbamate evidenced the inhibition mechanism of these compounds, which coordinate to the metal ion through a sulfur atom from the dithiocarbamate zinc-binding function. Some dithiocarbamates showed an effective intraocular pressure lowering activity in an animal model of glucoma. PubMed: 22276570DOI: 10.1021/jm300031j PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.49 Å) |
Structure validation
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