5QC4

Crystal structure of human Cathepsin-S with bound ligand

「3KWN」から置き換えられました

5QC4 の概要

• エントリーDOI: 10.2210/pdb5qc4/pdb
• Group deposition: Ligand binding to Cathepsin S (G_1002040)
• 分子名称: Cathepsin S, 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone (3 entities in total)
• 機能のキーワード: d3r, cathepsin s, ligand docking, hydrolase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 50336.51

構造登録者

Bembenek, S.D.,Ameriks, M.K.,Mirzadegan, T.,Yang, H.,Shao, C.,Burley, S.K. (登録日: 2017-08-04, 公開日: 2017-12-20, 最終更新日: 2024-11-13)

主引用文献

Wiener, D.K.,Lee-Dutra, A.,Bembenek, S.,Nguyen, S.,Thurmond, R.L.,Sun, S.,Karlsson, L.,Grice, C.A.,Jones, T.K.,Edwards, J.P.
Thioether acetamides as P3 binding elements for tetrahydropyrido-pyrazole cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20:2379-2382, 2010

PubMed Abstract: A series of tetrahydropyrido-pyrazole cathepsin S (CatS) inhibitors with thioether acetamide functional groups were prepared with the goal of improving upon the cellular activity of amidoethylthioethers. This Letter describes altered amide connectivity, in conjunction with changes to other binding elements, resulting in improved potency, as well as increased knowledge of the relationship between this chemotype and human CatS activity.

PubMed: 20188543
DOI: 10.1016/j.bmcl.2010.01.103

実験手法

X-RAY DIFFRACTION (2 Å)