3K7K

Crystal structure of the complex between Carbonic Anhydrase II and anions

3K7K の概要

• エントリーDOI: 10.2210/pdb3k7k/pdb
• 関連するPDBエントリー: 1BV3
• 分子名称: Carbonic anhydrase 2, ZINC ION, MERCURY (II) ION, ... (5 entities in total)
• 機能のキーワード: inorganic anion, trithiocarbonate, x ray, carbonic anhydrase ii, lyase
• 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: 29665.28

構造登録者

Temperini, C. (登録日: 2009-10-13, 公開日: 2010-01-26, 最終更新日: 2023-11-01)

主引用文献

Temperini, C.,Scozzafava, A.,Supuran, C.T.
Carbonic anhydrase inhibitors. X-ray crystal studies of the carbonic anhydrase II-trithiocarbonate adduct-An inhibitor mimicking the sulfonamide and urea binding to the enzyme
Bioorg.Med.Chem.Lett., 20:474-478, 2010

PubMed Abstract: Trithiocarbonate (CS32-) inhibits with low micromolar affinities several mammalian carbonic anhydrases, CAs, EC 4.2.1.1 [Innocenti et al., Bioorg. Med. Chem. Lett. 2009, 19, 1855]. Here we report the X-ray crystal structure of the hCA II-trithiocarbonate adduct. Trithiocarbonate is monodentately bound to the Zn(II) ion and makes several hydrogen bonds with Thr199 and two water molecules from the enzyme active site. Its binding is different from that of ureate, another small inhibitor isosteric with trithiocarbonate but somehow mimicks the binding of the SO(2)NH moiety present in the sulfonamide inhibitors and is similar to that of bicarbonate. Compounds incorporating this new zinc-binding group, CS2-, may thus lead to new classes of potent inhibitors.

PubMed: 20005709
DOI: 10.1016/j.bmcl.2009.11.124

実験手法

X-RAY DIFFRACTION (1.9 Å)