5ONE

Crystal structure of Aurora-A in complex with FMF-03-145-1 (compound 2)

5ONE の概要

• エントリーDOI: 10.2210/pdb5one/pdb
• 分子名称: Aurora kinase A, 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide (3 entities in total)
• 機能のキーワード: aurora kinase, kinase, inhibitor complex, cell cycle, transferase
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm, cytoskeleton, microtubule organizing center, centrosome : O14965
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 33484.38

構造登録者

Chaikuad, A.,Ferguson, F.M.,Gray, N.S.,Knapp, S. (登録日: 2017-08-03, 公開日: 2017-09-06, 最終更新日: 2024-01-17)

主引用文献

Ferguson, F.M.,Doctor, Z.M.,Chaikuad, A.,Sim, T.,Kim, N.D.,Knapp, S.,Gray, N.S.
Characterization of a highly selective inhibitor of the Aurora kinases.
Bioorg. Med. Chem. Lett., 27:4405-4408, 2017

PubMed Abstract: Aurora kinases play an essential role in mitosis and cell cycle regulation. In recent years Aurora kinases have proved popular cancer targets and many inhibitors have been developed. The majority of these clinical candidates are multi-targeted, rendering them inappropriate as tools for studying Aurora kinase mediated signaling. Here we report discovery of a highly selective inhibitor of Aurora kinases A, B and C, with potent cellular activity and minimal off-target activity (PLK4). The X-ray co-crystal structure of Aurora A in complex with compound 2 is reported, and provides insights into the structural determinants of ligand binding and selectivity.

PubMed: 28818446
DOI: 10.1016/j.bmcl.2017.08.016

実験手法

X-RAY DIFFRACTION (2.6 Å)