8AEN

Human acetylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium

8AEN の概要

• エントリーDOI: 10.2210/pdb8aen/pdb
• 分子名称: Acetylcholinesterase, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... (10 entities in total)
• 機能のキーワード: inhibitor, complex, zinc, acetylcholinesterase, hydrolase
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 125682.02

構造登録者

Nachon, F.,Dias, J.,Brazzolotto, X. (登録日: 2022-07-13, 公開日: 2023-06-21, 最終更新日: 2024-11-13)

主引用文献

Nachon, F.,Brazzolotto, X.,Dias, J.,Courageux, C.,Drozdz, W.,Cao, X.Y.,Stefankiewicz, A.R.,Lehn, J.M.
Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions.
Chembiochem, 23:e202200456-e202200456, 2022

PubMed Abstract: We report the implementation of coordination complexes containing two types of cationic moieties, i. e. pyridinium and ammonium quaternary salt, as potential inhibitors of human cholinesterase enzymes. Utilization of ligands containing NNO-coordination site and binding zinc metal ion allowed mono- and tetra-nuclear complexes to be obtained with corner and grid structural type, respectively, thus affecting the overall charge of the compounds (from +1 to +8). We were able to examine for the first time the multivalency effect of metallosupramolecular species on their inhibitory abilities towards acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Importantly, resolution of the crystal structures of the obtained enzyme-substrate complexes provided a better understanding of the inhibition process at the molecular level.

PubMed: 36193860
DOI: 10.1002/cbic.202200456

実験手法

X-RAY DIFFRACTION (3.01 Å)