3CAJ
Crystal structure of the human carbonic anhydrase II in complex with ethoxzolamide
Summary for 3CAJ
| Entry DOI | 10.2210/pdb3caj/pdb |
| Related | 1A42 1CA2 1CIL |
| Descriptor | Carbonic anhydrase 2, ZINC ION, CHLORIDE ION, ... (7 entities in total) |
| Functional Keywords | protein-inhibitor complex, disease mutation, lyase, metal-binding |
| Biological source | Homo sapiens (human) |
| Cellular location | Cytoplasm : P00918 |
| Total number of polymer chains | 1 |
| Total formula weight | 30062.04 |
| Authors | Di Fiore, A.,De Simone, G. (deposition date: 2008-02-20, release date: 2008-04-08, Last modification date: 2023-11-01) |
| Primary citation | Di Fiore, A.,Pedone, C.,Antel, J.,Waldeck, H.,Witte, A.,Wurl, M.,Scozzafava, A.,Supuran, C.T.,De Simone, G. Carbonic anhydrase inhibitors: the X-ray crystal structure of ethoxzolamide complexed to human isoform II reveals the importance of thr200 and gln92 for obtaining tight-binding inhibitors Bioorg.Med.Chem.Lett., 18:2669-2674, 2008 Cited by PubMed Abstract: Ethoxzolamide, an almost forgotten inhibitor of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1), is the only classical inhibitor whose structure in adduct with any isoform was not reported yet. We report here the inhibition data of this molecule with the 12 catalytically active mammalian isozymes (CA I-CA XIV) and the X-ray crystal structure with the cytosolic, ubiquitous isoform CA II. These data are presumably useful for the design of novel CA inhibitors, targeting various CA isozymes, considering that ethoxzolamide was already the lead molecule to obtain the second generation inhibitors, dorzolamide and brinzolamide, clinically used antiglaucoma agents with topical action, as well as various other investigational agents. PubMed: 18359629DOI: 10.1016/j.bmcl.2008.03.023 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.8 Å) |
Structure validation
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