The Investigation of Interaction Competition Between ATP and DIPP-Ala, Boc-Ala, or Ala by ESI-MS/MS and Theoretical Calculation

被引：0

作者：

Liu, Ji-hong ^{[1
,2
]}

Cao, Shu-xia ^{[1
]}

Zeng, Zhi-ping ^{[3
,4
]}

Liao, Xin-cheng ^{[1
]}

Lu, Jian-sha ^{[1
]}

Zhao, Yu-fen ^{[1
,3
,4
,5
]}

机构：

[1] Zhengzhou Univ, Dept Chem, Key Lab Chem Biol & Organ Chem, Zhengzhou 450052, Peoples R China

[2] Henan Acad Agr Sci, Res Ctr Agr Qual Stand & Testing Tech, Zhengzhou, Peoples R China

[3] Xiamen Univ, Dept Chem, Key Lab Chem Biol Fujian Prov, Xiamen 361005, Peoples R China

[4] Xiamen Univ, Coll Chem & Chem Engn, Xiamen, Peoples R China

[5] Tsinghua Univ, Dept Chem, Minist Educ, Key Lab Bioorgan Phosphorus Chem & Chem Biol, Beijing 100084, Peoples R China

来源：

PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS | 2010年 / 185卷 / 08期

基金：

中国国家自然科学基金;

关键词：

ATP; ESI-MS; MS; mini-model of protein; molecular dynamic simulation; IONIZATION MASS-SPECTROMETRY; PHOSPHORYL GROUP; AMINO-ACIDS; PEPTIDES; CONSTANTS; PROTEINS;

D O I：

10.1080/10426500903136368

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The interactions between ATP and N-(O,O-diisopropyl) phosphoryl-L-alanine (DIPP-Ala), N-(tert-butoxycarbonyl)-L-alanine (Boc-Ala), or L-alanine (Ala) were investigated by electrospray ionization tandem mass spectrometry (ESI-MS/MS). The non-covalent complexes between ATP and Boc-Ala or DIPP-Ala were observed, while the complex between ATP and Ala was not found in the mass spectra. The affinity of DIPP-Ala for ATP was confirmed to be stronger than that of Boc-Ala by competition experiment. Through molecular modeling calculations, it was found that the non-covalent complexes were stabilized by intermolecular hydrogen bonds, and the affinity sequence for ATP was DIPP-Ala Boc-Ala Ala by comparing their binding energy, -35.407 kcal/mol, -15.634 kcal/mol, -6.555 kcal/mol, respectively. The results implied that a phosphoryl group was a very important functional group to provide an interaction site between amino acids and ATP, and that N-phosphoryl amino acids can be used as a good model of protein in the studies of molecular recognition of ATP.

引用

页码：1587 / 1593

页数：7

共 1 条

[1] Studies on the contribution of phosphoryl group to the non-covalent interaction between ATP and α-aminophosphonic acids derivatives by ESI-MS and molecular modeling
Liu, Xiao-xia
Fang, Hua
Liu, Yan
Zhao, Yu-fen
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2008, 183 (2-3) : 791 - 796

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