8GDS

CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH 4-(4-(2-(2,3-DIHYDRO-1H- INDOL-1-YL)-2-OXOETHYL)PHENYL)-1(2H)-PHTHALAZINONE

8GDS の概要

• エントリーDOI: 10.2210/pdb8gds/pdb
• 分子名称: Rho-associated protein kinase 2, 4-{4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]phenyl}phthalazin-1(2H)-one, SULFATE ION, ... (4 entities in total)
• 機能のキーワード: rock-2, rho kinase 2, rho-associated, coiled-coil-containing protein kinase ii, kinase, ligand inhibitor, transferase
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 185045.69

構造登録者

Muckelbauer, J.K. (登録日: 2023-03-06, 公開日: 2023-05-10, 最終更新日: 2024-05-22)

主引用文献

Hu, Z.,Sitkoff, D.,Glunz, P.W.,Zou, Y.,Wang, C.,Muckelbauer, J.K.,Adam, L.P.,Wexler, R.R.,Quan, M.L.
Phthalazinone-based lactams and cyclic ureas as ROCK2 selective inhibitors.
Bioorg.Med.Chem.Lett., 88:129304-129304, 2023

PubMed Abstract: Derivatives of lactam, cyclic urea and carbamate were explored as aniline amide replacements in a series of phthalazinone-based ROCK inhibitors. Potent ROCK2 inhibitors such as 22 were identified with excellent overall kinase selectivity as well as good isoform selectivity over ROCK1.

PubMed: 37119973
DOI: 10.1016/j.bmcl.2023.129304

実験手法

X-RAY DIFFRACTION (2.71 Å)