Summary for 4FIK
| Entry DOI | 10.2210/pdb4fik/pdb |
| Related | 2OSF 2OSM |
| Descriptor | Carbonic anhydrase 2, ZINC ION, 2,4-dihydroxybenzenesulfenic acid, ... (8 entities in total) |
| Functional Keywords | carbonic anhydrase ii, human carbonic anhydrase ii, hca ii, hca2, ca ii, ca2, carbonate dehydratase ii, carbonic anhydrase c, thioxolone, 4-mercaptobenzene-1, 3-diol, 4-(2, 4-dihydroxyphenyl) disulfanylbenzene-1, disease mutation, lyase, metal-binding |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 1 |
| Total formula weight | 30200.42 |
| Authors | Sippel, K.H.,Genis, C.,Govindasamy, L.,Agbandje-McKenna, M.,Tripp, B.C.,McKenna, R. (deposition date: 2012-06-08, release date: 2012-06-27, Last modification date: 2023-11-29) |
| Primary citation | Sippel, K.H.,Genis, C.,Govindasamy, L.,Agbandje-McKenna, M.,Kiddle, J.J.,Tripp, B.C.,McKenna, R. Synchrotron Radiation Provides a Plausible Explanation for the Generation of a Free Radical Adduct of Thioxolone in Mutant Carbonic Anhydrase II. J Phys Chem Lett, 1:2898-2902, 2010 Cited by PubMed Abstract: Thioxolone acts as a prodrug in the presence of carbonic anhydrase II (CA II), whereby the molecule is cleaved by thioester hydrolysis to the carbonic anhydrase inhibitor, 4-mercaptobenzene-1,3-diol (TH0). Thioxolone was soaked into the proton transfer mutant H64A of CA II in an effort to capture a reaction intermediate via X-ray crystallography. Structure determination of the 1.2 Å resolution data revealed the TH0 had been modified to a 4,4'-disulfanediyldibenzene-1,3-diol, a product of crystallization conditions, and a zinc ligated 2,4-dihydroxybenzenesulfenic acid, most likely induced by radiation damage. Neither ligand was likely a result of an enzymatic mechanism. PubMed: 20976122DOI: 10.1021/jz100954h PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.2 Å) |
Structure validation
Download full validation report
