8p8k
From Proteopedia
(Difference between revisions)
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| - | '''Unreleased structure''' | ||
| - | + | ==Acyl-ACP thioesterase from Lemna paucicostata in complex with a thiazolopyridine== | |
| + | <StructureSection load='8p8k' size='340' side='right'caption='[[8p8k]], [[Resolution|resolution]] 2.80Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[8p8k]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Lemna_aequinoctialis Lemna aequinoctialis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8P8K OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8P8K FirstGlance]. <br> | ||
| + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.8Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=MES:2-(N-MORPHOLINO)-ETHANESULFONIC+ACID'>MES</scene>, <scene name='pdbligand=X7C:5-[2,6-bis(fluoranyl)phenyl]-6-chloranyl-[1,3]thiazolo[4,5-b]pyridine'>X7C</scene></td></tr> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=8p8k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8p8k OCA], [https://pdbe.org/8p8k PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8p8k RCSB], [https://www.ebi.ac.uk/pdbsum/8p8k PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8p8k ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == 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<ref>PMID:37677080</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: Freigang | + | <div class="pdbe-citations 8p8k" style="background-color:#fffaf0;"></div> |
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Lemna aequinoctialis]] | ||
| + | [[Category: Freigang J]] | ||
Current revision
Acyl-ACP thioesterase from Lemna paucicostata in complex with a thiazolopyridine
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