Theoretical insight into the binding affinity enhancement of serine with the uranyl ion through phosphorylation | |
Wu QY(吴群燕)![]() ![]() ![]() ![]() ![]() | |
刊名 | RSC ADVANCES
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2016 | |
卷号 | 6期号:74页码:69773 |
DOI | 10.1039/c6ra14906e |
通讯作者 | 石伟群 |
英文摘要 | To study the coordination modes and the binding affinities of uranyl ions with serine and phosphoserine, 1 : 1, 1 : 2 and 1 : 3 type complexes of a uranyl ion with these ligands were optimized at the B3LYP/ECP60MWB-SEG/6-311+G(d)/SMD level of theory in an aqueous solution. The analyses of the electronic energies show that the uranyl ion tends to adopt a penta-coordination mode and the binding affinity of the uranyl ion toward three functional groups follows the order of -PO42- > -COO- > -PO4H-. The changes of the Gibbs free energy (Delta G(sol)) for the studied reactions suggest that the uranyl ion prefers to form a 1 : 3 type complex with these ligands. Moreover, the absolute values of Delta G(sol) increase for the phosphorylated serine with the same type of reaction. Based on the thermodynamic results, a higher solution pH is more favorable for uranyl ion coordination with phosphoserine. This work could render theoretical insights into the specific coordination modes of uranyl ions with serine/phosphoserine under different conditions and provide useful information for further study on the interactions between actinide cations with peptides and proteins. |
语种 | 英语 |
WOS记录号 | WOS:000381512800015 |
内容类型 | 期刊论文 |
源URL | [http://ir.ihep.ac.cn/handle/311005/261054] ![]() |
专题 | 高能物理研究所_院士 高能物理研究所_多学科研究中心 |
作者单位 | 中国科学院高能物理研究所 |
推荐引用方式 GB/T 7714 | Wu QY,Lan JH,Chai ZF,et al. Theoretical insight into the binding affinity enhancement of serine with the uranyl ion through phosphorylation[J]. RSC ADVANCES,2016,6(74):69773. |
APA | 吴群燕.,蓝建慧.,柴之芳.,石伟群.,Wu, QY.,...&王聪芝.(2016).Theoretical insight into the binding affinity enhancement of serine with the uranyl ion through phosphorylation.RSC ADVANCES,6(74),69773. |
MLA | 吴群燕,et al."Theoretical insight into the binding affinity enhancement of serine with the uranyl ion through phosphorylation".RSC ADVANCES 6.74(2016):69773. |
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