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Theoretical insight into the binding affinity enhancement of serine with the uranyl ion through phosphorylation
Wu QY(吴群燕); Wang CZ(王聪芝); 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
刊名RSC ADVANCES
2016
卷号6期号:74页码:69773
DOI10.1039/c6ra14906e
通讯作者石伟群
文章类型Article
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.
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; WATER EXCHANGE-REACTION ; DFT CALCULATIONS ; AMINO-ACIDS ; GAS-PHASE ; CORRELATION-ENERGY ; PEPTIDE SCAFFOLDS ; AQUEOUS-SOLUTION ; OXYGEN-EXCHANGE ; BASIS-SETS
语种英语
WOS记录号WOS:000381512800015
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/261054
专题院士_期刊论文
中国科学院高能物理研究所_多学科研究中心
作者单位中国科学院高能物理研究所
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Wu QY,Wang CZ,Lan JH,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.,王聪芝.,蓝建慧.,柴之芳.,石伟群.,...&Shi, WQ.(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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