Theoretical insight into the binding affinity enhancement of serine with the uranyl ion through phosphorylation

doi:10.1039/c6ra14906e

	Theoretical insight into the binding affinity enhancement of serine with the uranyl ion through phosphorylation
	Wu QY(吴群燕); Lan JH(蓝建慧); Chai ZF(柴之芳); Shi WQ(石伟群); Wu, QY; Wang, CZ; Lan, JH; Chai, ZF; Shi, WQ; Wang CZ(王聪芝)
刊名	RSC ADVANCES
	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.