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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
2016
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume6Issue:74Pages:69773-69781
Corresponding Author石伟群
SubtypeArticle
AbstractTo 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.
DOI10.1039/c6ra14906e
WOS KeywordDENSITY-FUNCTIONAL THEORY ; WATER EXCHANGE-REACTION ; DFT CALCULATIONS ; AMINO-ACIDS ; GAS-PHASE ; CORRELATION-ENERGY ; PEPTIDE SCAFFOLDS ; AQUEOUS-SOLUTION ; OXYGEN-EXCHANGE ; BASIS-SETS
Indexed BySCI ; ADS ; ADS
Language英语
WOS IDWOS:000381512800015
ADS Bibcode2016RSCAd...669773W
ADS URLhttps://ui.adsabs.harvard.edu/abs/2016RSCAd...669773W
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2016RSCAd...669773W/citations
Citation statistics
Cited Times:2 [ADS]
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/261054
Collection院士
多学科研究中心
Affiliation中国科学院高能物理研究所
Recommended Citation
GB/T 7714
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):69773-69781.
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),69773-69781.
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):69773-69781.
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