3SHZ

Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

3SHZ の概要

• エントリーDOI: 10.2210/pdb3shz/pdb
• 関連するPDBエントリー: 3SHY 3SIE
• 分子名称: cGMP-specific 3',5'-cyclic phosphodiesterase, 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, ZINC ION, ... (5 entities in total)
• 機能のキーワード: pde5a inhibitor, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 40732.99

構造登録者

Chen, T.T.,Chen, T.,Xu, Y.C. (登録日: 2011-06-17, 公開日: 2011-08-24, 最終更新日: 2024-03-20)

主引用文献

Xu, Z.,Liu, Z.,Chen, T.,Chen, T.T.,Wang, Z.,Tian, G.,Shi, J.,Wang, X.,Lu, Y.,Yan, X.,Wang, G.,Jiang, H.,Chen, K.,Wang, S.,Xu, Y.,Shen, J.,Zhu, W.
Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54:5607-5611, 2011

PubMed Abstract: For proof-of-concept of halogen bonding in drug design, a series of halogenated compounds were designed based on a lead structure as new inhibitors of phosphodiesterase type 5. Bioassay results revealed a good correlation between the measured bioactivity and the calculated halogen bond energy. Our X-ray crystal structures verified the existence of the predicted halogen bonds, demonstrating that the halogen bond is an applicable tool in drug design and should be routinely considered in lead optimization.

PubMed: 21714539
DOI: 10.1021/jm200644r

実験手法

X-RAY DIFFRACTION (2.449 Å)