Thermodynamic and Structural Characterization of Halogen Bonding in Protein鈥揕igand Interactions: A Case Study of PDE5 and Its Inhibitors
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- 作者：Jing Ren ; Yang He ; Wuyan Chen ; Tiantian Chen ; Guan Wang ; Zhen Wang ; Zhijian Xu ; Xiaomin Luo ; Weiliang Zhu ; Hualiang Jiang ; Jingshan Shen ; Yechun Xu
- 刊名：Journal of Medicinal Chemistry
- 出版年：2014
- 出版时间：April 24, 2014
- 年：2014
- 卷：57
- 期：8
- 页码：3588-3593
- 全文大小：252K
- 年卷期：v.57,no.8(April 24, 2014)
- ISSN：1520-4804
文摘
The significance of halogen bonding in protein鈥搇igand interactions has been recognized recently. We present here the first comprehensive thermodynamic and structural characterization of halogen bonding in PDE5鈥搃nhibitor interactions. ITC studies reveal that binding strength of the halogen bonding between chlorine, bromine, and iodine of inhibitor and the protein is 鈭?.57, 鈭?.09, and 鈭?.59 kJ/mol, respectively. The halogens interact with the designed residue Y612 and an unexpected buried water molecule.