3OT3

X-ray crystal structure of compound 22k bound to human Chk1 kinase domain

3OT3 の概要

• エントリーDOI: 10.2210/pdb3ot3/pdb
• 関連するPDBエントリー: 3OT8
• 分子名称: Serine/threonine-protein kinase Chk1, 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (3 entities in total)
• 機能のキーワード: kinase, phosphatase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Nucleus: O14757
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 31845.51

構造登録者

Fischmann, T.O. (登録日: 2010-09-10, 公開日: 2010-11-10, 最終更新日: 2023-09-06)

主引用文献

Labroli, M.,Paruch, K.,Dwyer, M.P.,Alvarez, C.,Keertikar, K.,Poker, C.,Rossman, R.,Duca, J.S.,Fischmann, T.O.,Madison, V.,Parry, D.,Davis, N.,Seghezzi, W.,Wiswell, D.,Guzi, T.J.
Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach-Part 2.
Bioorg.Med.Chem.Lett., 21:471-474, 2011

PubMed Abstract: Previous efforts by our group have established pyrazolo[1,5-a]pyrimidine as a viable core for the development of potent and selective CDK inhibitors. As part of an effort to utilize the pyrazolo[1,5-a]pyrimidine core as a template for the design and synthesis of potent and selective kinase inhibitors, we focused on a key regulator in the cell cycle progression, CHK1. Continued SAR development of the pyrazolo[1,5-a]pyrimidine core at the C5 and C6 positions, in conjunction with previously disclosed SAR at the C3 and C7 positions, led to the discovery of potent and selective CHK1 inhibitors.

PubMed: 21094607
DOI: 10.1016/j.bmcl.2010.10.114

実験手法

X-RAY DIFFRACTION (1.44 Å)