8p8k

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

spinqualitylabelsall models 8p8k, resolution 2.80Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 8p8k is a 2 chain structure with sequence from Lemna aequinoctialis. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.8Å Ligands: MES, X7C Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed 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. A Study in Scaffold Hopping: Discovery and Optimization of Thiazolopyridines as Potent Herbicides That Inhibit Acyl-ACP Thioesterase.,Abel SAG, 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 AM, Roth S, Rosinger CH, Schmutzler D, Schulte W, Stoppel R, Tiebes J, Volpin G, Barber DM J Agric Food Chem. 2023 Sep 7. doi: 10.1021/acs.jafc.3c02490. PMID:37677080 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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