其他理化分析检测 | 采用气相交联与波恩-奥本海默分子动力学计算探测非共价肽肽离子复合物中精氨酸-磷酸肽相互作用-北京欧兰科技发展有限公司

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应用领域	石油/化工
检测样本	其他
检测项目	理化分析
参考标准	暂无

采用立陶宛EKSPLA公司研制的NL301HT型纳秒调Q Nd:YAG激光器输出的355nm激光进行选择性紫外光致解离，配合质谱仪，进行了气相交联测量，和波恩-奥本海默分子动力学计算。探测了非共价肽肽离子复合物中精氨酸-磷酸肽相互作用

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NL300系列高能量电光调Q激光器
型号：NL300

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We report a study of non-covalent complexes of phosphopeptides pXAAAA and N-Ac-pXAAAA (X = Ser,Thr, Tyr) with arginine-containing peptides carrying diazirine 4,4-azipentyl tags at the N-terminus,*LGG(A)nR, or in the photoleucine residue, L*GG(A)nR (n = 3–5). Complexes with *LGG(A)nR were successfully generated as singly charged ions in the gas phase in 0.6–3.5% yields. In contrast, complexes with L*GG(A)nR were formed in negligible (<0.1%) yields. Selective photodissociation at 355 nm of the diazirine ring in [*LGG(A)nR + pXAAAA + H]+ ions resulted in loss of N2, producing large (75–95%) fractions
of non-dissociating complexes that were further probed by collision-induced dissociation tandem mass spectrometry (CID-MS3). Covalent cross-links in the complexes produced by photoinduced carbene insertion were identified by specific CID-MS3 dissociations involving H3PO4 transfer and backbone fragmentations. N-acetylation in the phosphopeptides was found to have a substantial negative effect on the formation of covalent cross-links. Amongst the phosphorylated amino acid residues, pTyr showed the highest tendency (up to 92%) to form covalent cross-links. The fractions of covalent cross-links substantially increased with the length of the photopeptide chain. Born-Oppenheimer molecular dynamics (BOMD) calculations of canonical and zwitterionic protomers of the (pYAAAA + *LGGAAAR + H)+ complex indicated multiple close contacts between the incipient carbene of the diazirine ring and the X H bonds (X C, N, O) in the phosphopeptide. BOMD in combination with structural analysis by density functional theory calculations were used to interpret the experimental data and explain the cross-linking efficiencies.

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