3IPH

Crystal structure of p38 in complex with a biphenylamide inhibitor

3IPH の概要

• エントリーDOI: 10.2210/pdb3iph/pdb
• 関連するPDBエントリー: 2ZAZ 2ZB0 2ZB1 3D7Z 3D83
• 分子名称: Mitogen-activated protein kinase 14, 6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide, SULFATE ION, ... (5 entities in total)
• 機能のキーワード: p38, serine/threonine protein kinase, map kinase, atp-binding, kinase, nucleotide-binding, nucleus, phosphoprotein, serine/threonine-protein kinase, transferase
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm : Q16539
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 42373.25

構造登録者

Somers, D.O. (登録日: 2009-08-17, 公開日: 2009-11-24, 最終更新日: 2024-10-30)

主引用文献

Aston, N.M.,Bamborough, P.,Buckton, J.B.,Edwards, C.D.,Holmes, D.S.,Jones, K.L.,Patel, V.K.,Smee, P.A.,Somers, D.O.,Vitulli, G.,Walker, A.L.
p38alpha mitogen-activated protein kinase inhibitors: optimization of a series of biphenylamides to give a molecule suitable for clinical progression.
J.Med.Chem., 52:6257-6269, 2009

PubMed Abstract: p38alpha MAP kinase is a key anti-inflammatory target for rheumatoid arthritis, influencing biosynthesis of pro-inflammatory cytokines TNFalpha and IL-1beta at a translational and transcriptional level. In this paper, we describe how we have optimized a series of novel p38alpha/beta inhibitors using crystal structures of our inhibitors bound to p38alpha, classical medicinal chemistry, and modeling of virtual libraries to derive a molecule suitable for progression into clinical development.

PubMed: 19772287
DOI: 10.1021/jm9004779

実験手法

X-RAY DIFFRACTION (2.1 Å)