4L52

Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1

4L52 の概要

• エントリーDOI: 10.2210/pdb4l52/pdb
• 関連するPDBエントリー: 4L3P 4L53
• 分子名称: Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone (3 entities in total)
• 機能のキーワード: tak1 kinase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (human); 詳細
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 35168.57

構造登録者

Wang, J.,Hornberger, K.R.,Crew, A.P.,Jestel, A.,Maskos, K.,Moertl, M. (登録日: 2013-06-10, 公開日: 2013-07-03, 最終更新日: 2024-10-30)

主引用文献

Hornberger, K.R.,Berger, D.M.,Crew, A.P.,Dong, H.,Kleinberg, A.,Li, A.H.,Medeiros, M.R.,Mulvihill, M.J.,Siu, K.,Tarrant, J.,Wang, J.,Weng, F.,Wilde, V.L.,Albertella, M.,Bittner, M.,Cooke, A.,Gray, M.J.,Maresca, P.,May, E.,Meyn, P.,Peick, W.,Romashko, D.,Tanowitz, M.,Tokar, B.
Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1.
Bioorg.Med.Chem.Lett., 23:4517-4522, 2013

PubMed Abstract: The discovery and potency optimization of a series of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1 is described. Micromolar hits taken from high-throughput screening were optimized for biochemical and cellular mechanistic potency to ~10nM, as exemplified by compound 12az. Application of structure-based drug design aided by co-crystal structures of TAK1 with inhibitors significantly shortened the number of iterations required for the optimization.

PubMed: 23850198
DOI: 10.1016/j.bmcl.2013.06.053

実験手法

X-RAY DIFFRACTION (2.54 Å)