8P8K

Acyl-ACP thioesterase from Lemna paucicostata in complex with a thiazolopyridine

これはPDB形式変換不可エントリーです。

8P8K の概要

• エントリーDOI: 10.2210/pdb8p8k/pdb
• 分子名称: Acyl-ACP thioesterase, 5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... (4 entities in total)
• 機能のキーワード: herbicide, hydrolase
• 由来する生物種: Lemna aequinoctialis
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 74017.14

構造登録者

Freigang, J. (登録日: 2023-06-01, 公開日: 2023-09-20, 最終更新日: 2023-12-06)

主引用文献

Abel, S.A.G.,Alnafta, N.,Asmus, E.,Bollenbach-Wahl, B.,Braun, R.,Dittgen, J.,Endler, A.,Frackenpohl, J.,Freigang, J.,Gatzweiler, E.,Heinemann, I.,Helmke, H.,Laber, B.,Lange, G.,Machettira, A.,McArthur, G.,Muller, T.,Odaybat, M.,Reingruber, A.M.,Roth, S.,Rosinger, C.H.,Schmutzler, D.,Schulte, W.,Stoppel, R.,Tiebes, J.,Volpin, G.,Barber, D.M.
A Study in Scaffold Hopping: Discovery and Optimization of Thiazolopyridines as Potent Herbicides That Inhibit Acyl-ACP Thioesterase.
J.Agric.Food Chem., 71:18212-18226, 2023

PubMed Abstract: In the search for new chemical entities that can control resistant weeds by addressing novel modes of action (MoAs), we were interested in further exploring a compound class that contained a 1,8-naphthyridine core. By leveraging scaffold hopping methodologies, we were able to discover the new thiazolopyridine compound class that act as potent herbicidal molecules. Further biochemical investigations allowed us to identify that the thiazolopyridines inhibit acyl-acyl carrier protein (ACP) thioesterase (FAT), with this being further confirmed via an X-ray cocrystal structure. Greenhouse trials revealed that the thiazolopyridines display excellent control of grass weed species in pre-emergence application coupled with dose response windows that enable partial selectivity in certain crops.

PubMed: 37677080
DOI: 10.1021/acs.jafc.3c02490

実験手法

X-RAY DIFFRACTION (2.8 Å)