4OEW

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

「3TSF」から置き換えられました

4OEW の概要

• エントリーDOI: 10.2210/pdb4oew/pdb
• 関連するPDBエントリー: 4OEX
• 分子名称: cGMP-specific 3',5'-cyclic phosphodiesterase, ZINC ION, MAGNESIUM ION, ... (5 entities in total)
• 機能のキーワード: hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 40727.23

構造登録者

Chen, T.T.,Ren, J.,Xu, Y.C. (登録日: 2014-01-14, 公開日: 2015-04-01, 最終更新日: 2024-02-28)

主引用文献

Ren, J.,He, Y.,Chen, W.,Chen, T.,Wang, G.,Wang, Z.,Xu, Z.,Luo, X.,Zhu, W.,Jiang, H.,Shen, J.,Xu, Y.
Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57:3588-3593, 2014

PubMed Abstract: The significance of halogen bonding in protein-ligand interactions has been recognized recently. We present here the first comprehensive thermodynamic and structural characterization of halogen bonding in PDE5-inhibitor interactions. ITC studies reveal that binding strength of the halogen bonding between chlorine, bromine, and iodine of inhibitor and the protein is -1.57, -3.09, and -5.59 kJ/mol, respectively. The halogens interact with the designed residue Y612 and an unexpected buried water molecule.

PubMed: 24702184
DOI: 10.1021/jm5002315

実験手法

X-RAY DIFFRACTION (2.44 Å)