摘要
在电喷雾离子阱质谱图中发现丙氨酸不能和溶菌酶形成二聚体, 而磷酰化丙氨酸(DIPP-Ala)能和溶菌酶形成二聚体. 进一步研究发现丙氨酸及其他氨基酸磷酰化后, 自身形成二聚能力大大增强. 在SiliconGraplics 图形工作站上采用SYBYL6.8 软件, 利用Tripos力场和分子力学方法研究了DIPP-Ala 最低能量构象, 并用分子对接(DOCK)研究了二聚体的形成. 结果说明磷氧双键的存在增强了分子间的相互作用.
It was found that N-diisopropyloxyphosphoryl alanine （DIPP-Ala） could form adduct with hen egg white lysozyme （HEWL） as shown in electrospray ionization mass spectroscopy （ESI-MS）, but the non-phosphorylated alanine couldn＇t. The capability for formation of DIPP-Ala dimmer was more stronger than that of alanine. It suggested that a specific non-covalent complex was formed in the solution phase and could be transferred to the gas phase via electrospray ionization （ESI）. The results implied that phosphorylated alanine possessed relatively stronger affinities for protein and formed non-covalent complexes with protein more easily than alanine. Using Tripos force field, molecular mechanics calculation on DIPP-Ala dimmer showed that such non-covalent adduct formation was due to the intermolecular hydrogen bond.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2005年第9期1042-1045,共4页
Acta Physico-Chimica Sinica
基金
福建省科技基金(2001F008)
福建省重点科技基金(2002H011)资助项目~~
关键词
ESI-MS
分子间氢键
分子动力学模拟
ESI-MS, Intermolecular hydrogen bond, Molecular dynamic simulation
