3OVX

Cathepsin S in complex with a covalent inhibitor with an aldehyde warhead

3OVX の概要

• エントリーDOI: 10.2210/pdb3ovx/pdb
• 関連するPDBエントリー: 3OVZ
• 分子名称: Cathepsin S, 2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide, DIMETHYL SULFOXIDE, ... (4 entities in total)
• 機能のキーワード: cathepsin s, hydrolase, covalent inhibitor, aldehyde warhead, ligand is covalently bound to cys25, lysosomeal protein, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Lysosome: P25774
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 48905.66

構造登録者

Fradera, X.,van Zeeland, M.,Uitdehaag, J.C.M. (登録日: 2010-09-17, 公開日: 2010-12-22, 最終更新日: 2024-10-16)

主引用文献

Cai, J.,Robinson, J.,Belshaw, S.,Everett, K.,Fradera, X.,van Zeeland, M.,van Berkom, L.,van Rijnsbergen, P.,Popplestone, L.,Baugh, M.,Dempster, M.,Bruin, J.,Hamilton, W.,Kinghorn, E.,Westwood, P.,Kerr, J.,Rankovic, Z.,Arbuckle, W.,Bennett, D.J.,Jones, P.S.,Long, C.,Martin, I.,Uitdehaag, J.C.,Meulemans, T.
Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20:6890-6894, 2010

PubMed Abstract: The trifluoromethylphenyl P2 motif from previously reported heteroarylnitrile series has been successfully applied for the design and synthesis of highly potent novel ketoamide-based cathepsin S inhibitors. The key in this process is the change of the torsion angle between the P2 phenyl ring and the attached secondary amide by adding a small Cl, F, or Me group at the 2-position.

PubMed: 21030256
DOI: 10.1016/j.bmcl.2010.10.012

実験手法

X-RAY DIFFRACTION (1.49 Å)