7PDB

Crystal structure of Lymnaea stagnalis Acetylcholine-binding protein (Ls-AChBP) Q55R/M114V double mutant complexed with Flupyradifurone

これはPDB形式変換不可エントリーです。

7PDB の概要

• エントリーDOI: 10.2210/pdb7pdb/pdb
• 分子名称: Acetylcholine-binding protein, Flupyradifurone (3 entities in total)
• 機能のキーワード: acetylcholine, protein, insecticide, signaling protein
• 由来する生物種: Lymnaea stagnalis (Great pond snail, Helix stagnalis)
• タンパク質・核酸の鎖数: 5
• 化学式量合計: 120535.53

構造登録者

Montgomery, M.G. (登録日: 2021-08-05, 公開日: 2022-02-02, 最終更新日: 2024-10-16)

主引用文献

Montgomery, M.,Rendine, S.,Zimmer, C.T.,Elias, J.,Schaetzer, J.,Pitterna, T.,Benfatti, F.,Skaljac, M.,Bigot, A.
Structural Biology-Guided Design, Synthesis, and Biological Evaluation of Novel Insect Nicotinic Acetylcholine Receptor Orthosteric Modulators.
J.Med.Chem., 65:2297-2312, 2022

PubMed Abstract: The development of novel and safe insecticides remains an important need for a growing world population to protect crops and animal and human health. New chemotypes modulating the insect nicotinic acetylcholine receptors have been recently brought to the agricultural market, yet with limited understanding of their molecular interactions at their target receptor. Herein, we disclose the first crystal structures of these insecticides, namely, sulfoxaflor, flupyradifurone, triflumezopyrim, flupyrimin, and the experimental compound, dicloromezotiaz, in a double-mutated acetylcholine-binding protein which mimics the insect-ion-channel orthosteric site. Enabled by these findings, we discovered novel pharmacophores with a related mode of action, and we describe herein their design, synthesis, and biological evaluation.

PubMed: 34986308
DOI: 10.1021/acs.jmedchem.1c01767

実験手法

X-RAY DIFFRACTION (2.33 Å)