3QBN

Structure of Human Aurora A in Complex with a diaminopyrimidine

3QBN の概要

• エントリーDOI: 10.2210/pdb3qbn/pdb
• 分子名称: Serine/threonine-protein kinase 6, 5-chloro-N~4~-cyclopropyl-N~2~-[4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine (2 entities in total)
• 機能のキーワード: kinase domain, diaminopyrimidine, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm, cytoskeleton, centrosome: O14965
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 32837.01

構造登録者

Gruetter, C.,Simard, J.R.,Rauh, D. (登録日: 2011-01-13, 公開日: 2012-01-18, 最終更新日: 2023-09-13)

主引用文献

Tueckmantel, S.,Greul, J.N.,Janning, P.,Brockmeyer, A.,Gruetter, C.,Simard, J.R.,Gutbrod, O.,Beck, M.E.,Tietjen, K.,Rauh, D.,Schreier, P.H.
Identification of Ustilago maydis Aurora kinase as a novel antifungal target.
Acs Chem.Biol., 6:926-933, 2011

PubMed Abstract: Infestation of crops by pathogenic fungi has continued to have a major impact by reducing yield and quality, emphasizing the need to identify new targets and develop new agents to improve methods of crop protection. Here we present Aurora kinase from the phytopathogenic fungus Ustilago maydis as a novel target for N-substituted diaminopyrimidines, a class of small-molecule kinase inhibitors. We show that Aurora kinase is essential in U. maydis and that diaminopyrimidines inhibit its activity in vitro. Furthermore, we observed an overall good correlation between in vitro inhibition of Aurora kinase and growth inhibition of diverse fungi in vivo. In vitro inhibition assays with Ustilago and human Aurora kinases indicate that some compounds of the N-substituted diaminopyrimidine class show specificity for the Ustilago enzyme, thus revealing their potential as selective fungicides.

PubMed: 21671622
DOI: 10.1021/cb200112y

実験手法

X-RAY DIFFRACTION (3.5 Å)