Thermodynamic and Structural Characterization of Halogen Bonding in Protein-Ligand Interactions: A Case Study of PDE5 and Its Inhibitors
文献类型：期刊论文
| 作者 | Ren, Jing; He, Yang; Chen, Wuyan; Chen, Tiantian; Wang, Guan; Wang, Zhen ; Xu, Zhijian; Luo, Xiaomin; Zhu, Weiliang; Jiang, Hualiang
|
| 刊名 | JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 2014-04-24 |
| 卷号 | 57期号:8页码:3588-3593 |
| ISSN号 | 0022-2623 |
| DOI | 10.1021/jm5002315 |
| 文献子类 | Article |
| 英文摘要 | 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. |
| WOS关键词 | MEDICINAL CHEMISTRY ; PULMONARY-HYPERTENSION ; ERECTILE DYSFUNCTION ; MOLECULAR DESIGN ; DRUG DISCOVERY ; BINDING ; POTENT |
| 资助项目 | CAS[00000000] ; National Natural Science Foundation of China[91013010] ; National Natural Science Foundation of China[21172233] ; National Natural Science Foundation of China[81273435] ; National Science & Technology Major Project[2012ZX09301001-005] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:000335113900031 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277110]  |
| 专题 | 药物化学研究室 药物发现与设计中心 |
| 通讯作者 | Xu, Yechun |
| 作者单位 | Chinese Acad Sci, Shanghai Inst Mat Med, CAS Key Lab Receptor Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ren, Jing,He, Yang,Chen, Wuyan,et al. Thermodynamic and Structural Characterization of Halogen Bonding in Protein-Ligand Interactions: A Case Study of PDE5 and Its Inhibitors[J]. JOURNAL OF MEDICINAL CHEMISTRY,2014,57(8):3588-3593. |
| APA | Ren, Jing.,He, Yang.,Chen, Wuyan.,Chen, Tiantian.,Wang, Guan.,...&Xu, Yechun.(2014).Thermodynamic and Structural Characterization of Halogen Bonding in Protein-Ligand Interactions: A Case Study of PDE5 and Its Inhibitors.JOURNAL OF MEDICINAL CHEMISTRY,57(8),3588-3593. |
| MLA | Ren, Jing,et al."Thermodynamic and Structural Characterization of Halogen Bonding in Protein-Ligand Interactions: A Case Study of PDE5 and Its Inhibitors".JOURNAL OF MEDICINAL CHEMISTRY 57.8(2014):3588-3593. |
入库方式： OAI收割
来源：上海药物研究所
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