5J8Z

Human carbonic anhydrase II in complex with ligand

5J8Z の概要

• エントリーDOI: 10.2210/pdb5j8z/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (6 entities in total)
• 機能のキーワード: cytoplasm, lyase, 2-thio-6-oxo-1, 6-dihydropyrimidines, sulfonamides
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm : P00918
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 30614.72

構造登録者

Alterio, V.,De Simone, G. (登録日: 2016-04-08, 公開日: 2016-06-29, 最終更新日: 2024-01-10)

主引用文献

Vullo, D.,Supuran, C.T.,Scozzafava, A.,De Simone, G.,Monti, S.M.,Alterio, V.,Carta, F.
Kinetic and X-ray crystallographic investigations of substituted 2-thio-6-oxo-1,6-dihydropyrimidine-benzenesulfonamides acting as carbonic anhydrase inhibitors.
Bioorg.Med.Chem., 24:3643-3648, 2016

PubMed Abstract: Herein we report an in vitro kinetic evaluation against the most relevant human carbonic anhydrase (hCA, EC 4.2.1.1) isoforms (I, II, IX and XII) of a small series of lactate dehydrogenase (LDH, EC 1.1.1.27) inhibitors. All compounds contain a primary sulfonamide zinc-binding group (ZBG) substituted with the 2-thio-6-oxo-1,6-dihydropyrimidine scaffold. By means of X-ray crystallographic experiments we explored the ligand-enzyme binding modes, thus highlighting the contribution of the 2-thio-6-oxo-1,6-dihydropyrimidine moiety to the stabilization of the complex.

PubMed: 27316543
DOI: 10.1016/j.bmc.2016.06.005

実験手法

X-RAY DIFFRACTION (1.7 Å)