6ZND

[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors

6ZND の概要

• エントリーDOI: 10.2210/pdb6znd/pdb
• 分子名称: cGMP-dependent 3',5'-cyclic phosphodiesterase, ZINC ION, MAGNESIUM ION, ... (5 entities in total)
• 機能のキーワード: pde2a inhibitor, fep, sbdd, free energy perturbation, molecular dynamics, alzheimers disease, phosphodiesterase, molecular design, binding free energy, 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: 83839.03

構造登録者

Tresadern, G.,Leonard, P.M. (登録日: 2020-07-06, 公開日: 2020-07-22, 最終更新日: 2024-01-31)

• 主引用文献: Tresadern, G.,Velter, I.,Trabanco, A.A.,Van den Keybus, F.,Macdonald, G.J.,Somers, M.V.F.,Vanhoof, G.,Leonard, P.M.,Lamers, M.B.A.C.,Van Roosbroeck, Y.E.M.,Buijnsters, P.J.J.A.; [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.; J.Med.Chem., 63:12887-12910, 2020; PubMed: 33105987; DOI: 10.1021/acs.jmedchem.0c01272

実験手法

X-RAY DIFFRACTION (2.35 Å)