Selectivity mechanism of magnesium and calcium in cation-binding pocket structures of phosphotyrosine
文献类型：期刊论文
| 作者 | Tu, YS; Liu, HD; Shi, GS; Zhang, FM; Su, T; Wu, YY; Sun, JJ; Zhang, L; Zhang, SL; Fang, HP |
| 刊名 | PHYSICAL REVIEW E
 |
| 出版日期 | 2020 |
| 卷号 | 101期号:2页码:- |
| 关键词 | METAL-IONS CRYSTAL-STRUCTURES PI INTERACTIONS DENSITY ACTIVATION WATER |
| ISSN号 | 2470-0045 |
| DOI | 10.1103/PhysRevE.101.022410 |
| 文献子类 | 期刊论文 |
| 英文摘要 | Magnesium (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. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/33125]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.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 |
| 推荐引用方式 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):-. |
入库方式： OAI收割
来源：上海应用物理研究所
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