2HH5

Crystal Structure of Cathepsin S in complex with a Zinc mediated non-covalent arylaminoethyl amide

2HH5 の概要

• エントリーDOI: 10.2210/pdb2hh5/pdb
• 関連するPDBエントリー: 2F1G 2HHN
• 分子名称: Cathepsin S, ZINC ION, CHLORIDE ION, ... (5 entities in total)
• 機能のキーワード: cathepsin s, noncovalent, inhibition, zinc, arylaminoethyl-amides, hydrolase
• 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: 50391.34

構造登録者

Spraggon, G.,Hornsby, M.,Lesley, S.A.,Tully, D.C.,Harris, J.L.,Karenewsky, D.S. (登録日: 2006-06-27, 公開日: 2006-08-15, 最終更新日: 2024-11-20)

主引用文献

Tully, D.C.,Liu, H.,Chatterjee, A.K.,Alper, P.B.,Epple, R.,Williams, J.A.,Roberts, M.J.,Woodmansee, D.H.,Masick, B.T.,Tumanut, C.,Li, J.,Spraggon, G.,Hornsby, M.,Chang, J.,Tuntland, T.,Hollenbeck, T.,Gordon, P.,Harris, J.L.,Karanewsky, D.S.
Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers.
Bioorg.Med.Chem.Lett., 16:5112-5117, 2006

PubMed Abstract: The synthesis and structure-activity relationship of a series of arylaminoethyl amide cathepsin S inhibitors are reported. Optimization of P3 and P2 groups to improve overall physicochemical properties resulted in significant improvements in oral bioavailability over early lead compounds. An X-ray structure of compound 37 bound to the active site of cathepsin S is also reported.

PubMed: 16876402
DOI: 10.1016/j.bmcl.2006.07.033

実験手法

X-RAY DIFFRACTION (1.8 Å)