4MDG

Closo Carborane Carbonic Anhydrase Inhibitor

4MDG の概要

• エントリーDOI: 10.2210/pdb4mdg/pdb
• 関連するPDBエントリー: 4MDL 4MDM
• 分子名称: Carbonic anhydrase 2, ZINC ION, 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane, ... (4 entities in total)
• 機能のキーワード: carbonic anhydrase inhibitor complex, lyase-lyase inhibitor complex, lyase/lyase inhibitor
• 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: 29377.45

構造登録者

Brynda, J.,Mader, P.,Rezacova, P. (登録日: 2013-08-22, 公開日: 2014-01-01, 最終更新日: 2024-02-28)

主引用文献

Brynda, J.,Mader, P.,Sicha, V.,Fabry, M.,Poncova, K.,Bakardiev, M.,Gruner, B.,Cigler, P.,Rezacova, P.
Carborane-based carbonic anhydrase inhibitors.
Angew.Chem.Int.Ed.Engl., 52:13760-13763, 2013

PubMed Abstract: CA inhibitors: Human carbonic anhydrases (CAs) are diagnostic and therapeutic targets. Various carborane cages are shown to act as active-site-directed inhibitors, and substitution with a sulfamide group and other substituents leads to compounds with high selectivity towards the cancer-specific isozyme IX. Crystal structures of the carboranes in the active site provide information that can be applied to the structure-based design of specific inhibitors.

PubMed: 24307504
DOI: 10.1002/anie.201307583

実験手法

X-RAY DIFFRACTION (1.35 Å)