3KC3

MK2 complexed to inhibitor N4-(7-(benzofuran-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine

3KC3 の概要

• エントリーDOI: 10.2210/pdb3kc3/pdb
• 関連するPDBエントリー: 3KA0
• 分子名称: MAP kinase-activated protein kinase 2, N~4~-[7-(1-benzofuran-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine (3 entities in total)
• 機能のキーワード: mapkap-k2, mk2, tnfalpha, diaminopyrimidine, atp-binding, kinase, nucleotide-binding, phosphoprotein, serine/threonine-protein kinase, transferase
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 12
• 化学式量合計: 454021.88

構造登録者

Argiriadi, M.A.,Talanian, R.V.,Borhani, D.W. (登録日: 2009-10-20, 公開日: 2010-01-12, 最終更新日: 2024-02-21)

主引用文献

Argiriadi, M.A.,Ericsson, A.M.,Harris, C.M.,Banach, D.L.,Borhani, D.W.,Calderwood, D.J.,Demers, M.D.,Dimauro, J.,Dixon, R.W.,Hardman, J.,Kwak, S.,Li, B.,Mankovich, J.A.,Marcotte, D.,Mullen, K.D.,Ni, B.,Pietras, M.,Sadhukhan, R.,Sousa, S.,Tomlinson, M.J.,Wang, L.,Xiang, T.,Talanian, R.V.
2,4-Diaminopyrimidine MK2 inhibitors. Part I: Observation of an unexpected inhibitor binding mode.
Bioorg.Med.Chem.Lett., 20:330-333, 2010

PubMed Abstract: MK2 is a Ser/Thr kinase of significant interest as an anti-inflammatory drug discovery target. Here we describe the development of in vitro tools for the identification and characterization of MK2 inhibitors, including validation of inhibitor interactions with the crystallography construct and determination of the unique binding mode of 2,4-diaminopyrimidine inhibitors in the MK2 active site. Use of these tools in the optimization of a potent and selective inhibitor lead series is described in the accompanying Letter.

PubMed: 19919896
DOI: 10.1016/j.bmcl.2009.10.102

実験手法

X-RAY DIFFRACTION (2.9 Å)