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5LJT

Crystal structure of human carbonic anhydrase II in complex with the 4-((1-phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide inhibitor

Summary for 5LJT
Entry DOI10.2210/pdb5ljt/pdb
DescriptorCarbonic anhydrase 2, ZINC ION, 4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-1,2,3-triazole, ... (5 entities in total)
Functional Keywordslyase
Biological sourceHomo sapiens (Human)
Cellular locationCytoplasm : P00918
Total number of polymer chains1
Total formula weight29560.67
Authors
Ferraroni, M.,Supuran, C. (deposition date: 2016-07-19, release date: 2017-06-21, Last modification date: 2024-01-10)
Primary citationNocentini, A.,Ferraroni, M.,Carta, F.,Ceruso, M.,Gratteri, P.,Lanzi, C.,Masini, E.,Supuran, C.T.
Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations.
J. Med. Chem., 59:10692-10704, 2016
Cited by
PubMed Abstract: Herein we report the synthesis of two series of benzenesulfonamide containing compounds that incorporate the phenyl-1,2,3-triazole moieties. We explored the insertion of appropriate linkers, such as ether, thioether, and amino type, into the inner section of the molecules with the intent to confer additional flexibility. All obtained compounds were screened in vitro as inhibitors of the physiologically relevant human (h) isoforms of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1). Many of them were low nanomolar or subnanomolar hCA II, IX, and XII inhibitors, whereas they did not potently inhibit hCA I. Computational and X-ray crystallographic studies of the enzyme-inhibitor adducts helped us to rationalize the obtained results. Some of the sulfonamides reported here showed significant intraocular pressure lowering activity in an animal model of glaucoma.
PubMed: 27933963
DOI: 10.1021/acs.jmedchem.6b01389
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1 Å)
Structure validation

226707

數據於2024-10-30公開中

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