5V24

Structure-based drug design of novel ASK1 inhibitors using a fully integrated lead optimization strategy

5V24 の概要

• エントリーDOI: 10.2210/pdb5v24/pdb
• 関連するPDBエントリー: 5V19
• 分子名称: Mitogen-activated protein kinase kinase kinase 5, 2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide (3 entities in total)
• 機能のキーワード: transferase, metal-binding, apoptosis, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm: Q99683
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 61648.53

構造登録者

Dougan, D.R.,Lawson, J.D. (登録日: 2017-03-02, 公開日: 2017-03-29, 最終更新日: 2024-03-06)

主引用文献

Gibson, T.S.,Johnson, B.,Fanjul, A.,Halkowycz, P.,Dougan, D.R.,Cole, D.,Swann, S.
Structure-based drug design of novel ASK1 inhibitors using an integrated lead optimization strategy.
Bioorg. Med. Chem. Lett., 27:1709-1713, 2017

PubMed Abstract: Structure-based drug design is an iterative process that is an established means to accelerate lead optimization, and is most powerful when integrated with information from different sources. Herein is described the use of such methods in conjunction with deconstruction and re-optimization of a diverse series of ASK1 chemotypes along with high-throughput screening that lead to the identification of a novel series of efficient ASK1 inhibitors displaying robust MAP3K pathway inhibition.

PubMed: 28291695
DOI: 10.1016/j.bmcl.2017.02.079

実験手法

X-RAY DIFFRACTION (2.5 Å)