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Selectivity mechanism of magnesium and calcium in cation-binding pocket structures of phosphotyrosine
Tu, YS; Liu, HD; Shi, GS; Zhang, FM; Su, T; Wu, YY; Sun, JJ; Zhang, L; Zhang, SL; Fang, HP
2020
Source PublicationPHYSICAL REVIEW E
ISSN2470-0045
Volume101Issue:2Pages:-
Subtype期刊论文
AbstractMagnesium (Mg2+) and calcium (Ca2+) are of essential importance in biological activity, but the molecular understanding of their selectivity is still lacking. Here, based on density functional theory calculations and ab initio molecular dynamics simulations, we show that Mg2+ binds more tightly to phosphotyrosine (pTyr) and stabilizes the conformation of pTyr, while Ca2+ binds more flexibly to pTyr with less structural stability. The key for the selectivity is attributed to the cation-pi interactions between the hydrated cations and the aromatic ring together with the synergic interaction between the cations and the side groups in pTyr to form a cation-binding pocket structure, which we refer as side-group-synergetic hydrated cation-pi interaction. The existence and relative strength of the cation-pi interactions in the pocket structures as well as their structural stability have been demonstrated experimentally with ultraviolet (UV) absorption spectra and( 1)H NMR spectra. The findings offer insight into understanding the selectivity of Mg(2+ )and Ca2+ in a variety of biochemical and physiological essential processes.
KeywordMETAL-IONS CRYSTAL-STRUCTURES PI INTERACTIONS DENSITY ACTIVATION WATER
DOI10.1103/PhysRevE.101.022410
Indexed BySCI
Language英语
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/33125
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Yangzhou Univ, Coll Phys Sci & Technol, Yangzhou 225009, Jiangsu, Peoples R China
2.East China Normal Univ, Coll Phys & Elect Sci, Minist Educ, Key Lab Polar Mat & Devices, Shanghai 200062, Peoples R China
3.Xi An Jiao Tong Univ, Key Lab Biomed Informat Engn, Ctr Mitochondrial Biol & Med, Minist Educ,Sch Life Sci & Technol, Xian 710049, Peoples R China
4.Shanghai Univ, Shanghai Appl Radiat Inst, Shanghai 200444, Peoples R China
5.Yangzhou Univ, Testing Ctr, Yangzhou 225009, Jiangsu, Peoples R China
6.Xi An Jiao Tong Univ, Sch Sci, MOE Key Lab Nonequilibrium Synth & Modulat Conden, Xian 710049, Peoples R China
7.Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China
8.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China
9.East China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China
Recommended Citation
GB/T 7714
Tu, YS,Liu, HD,Shi, GS,et al. Selectivity mechanism of magnesium and calcium in cation-binding pocket structures of phosphotyrosine[J]. PHYSICAL REVIEW E,2020,101(2):-.
APA Tu, YS.,Liu, HD.,Shi, GS.,Zhang, FM.,Su, T.,...&Fang, HP.(2020).Selectivity mechanism of magnesium and calcium in cation-binding pocket structures of phosphotyrosine.PHYSICAL REVIEW E,101(2),-.
MLA Tu, YS,et al."Selectivity mechanism of magnesium and calcium in cation-binding pocket structures of phosphotyrosine".PHYSICAL REVIEW E 101.2(2020):-.
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