6RSU

TBK1 in complex with Inhibitor compound 35

6RSU の概要

• エントリーDOI: 10.2210/pdb6rsu/pdb
• 分子名称: Serine/threonine-protein kinase TBK1, 3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one (2 entities in total)
• 機能のキーワード: kinase, innate immunity, small molecule inhibitor, immune system
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 76740.66

構造登録者

Panne, D.,Hillig, R.C.,Rengachari, S. (登録日: 2019-05-22, 公開日: 2020-04-01, 最終更新日: 2024-01-24)

主引用文献

Lefranc, J.,Schulze, V.K.,Hillig, R.C.,Briem, H.,Prinz, F.,Mengel, A.,Heinrich, T.,Balint, J.,Rengachari, S.,Irlbacher, H.,Stockigt, D.,Bomer, U.,Bader, B.,Gradl, S.N.,Nising, C.F.,von Nussbaum, F.,Mumberg, D.,Panne, D.,Wengner, A.M.
Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63:601-612, 2020

PubMed Abstract: The serine/threonine kinase TBK1 (TANK-binding kinase 1) and its homologue IKKε are noncanonical members of the inhibitor of the nuclear factor κB (IκB) kinase family. These kinases play important roles in multiple cellular pathways and, in particular, in inflammation. Herein, we describe our investigations on a family of benzimidazoles and the identification of the potent and highly selective TBK1/IKKε inhibitor BAY-985. BAY-985 inhibits the cellular phosphorylation of interferon regulatory factor 3 and displays antiproliferative efficacy in the melanoma cell line SK-MEL-2 but showed only weak antitumor activity in the SK-MEL-2 human melanoma xenograft model.

PubMed: 31859507
DOI: 10.1021/acs.jmedchem.9b01460

実験手法

X-RAY DIFFRACTION (2.75 Å)