8P8K
Acyl-ACP thioesterase from Lemna paucicostata in complex with a thiazolopyridine
This is a non-PDB format compatible entry.
Summary for 8P8K
| Entry DOI | 10.2210/pdb8p8k/pdb |
| Descriptor | 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) |
| Functional Keywords | herbicide, hydrolase |
| Biological source | Lemna aequinoctialis |
| Total number of polymer chains | 2 |
| Total formula weight | 74017.14 |
| Authors | Freigang, J. (deposition date: 2023-06-01, release date: 2023-09-20, Last modification date: 2023-12-06) |
| Primary citation | 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 Cited by 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: 37677080DOI: 10.1021/acs.jafc.3c02490 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.8 Å) |
Structure validation
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