Peptide conformation in gas phase probed by collision-induced dissociation and its correlation to conformation in condensed phases
Peptide conformation in gas phase probed by collision-induced dissociation and its correlation to conformation in condensed phases
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DOI：
10.1016/j.jasms.2006.02.016
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发表时间：
2006-06-01
影响因子：
3.2
通讯作者：
Bordas-Nagy, Joseph
中科院分区：
文献类型：
--
作者：
Zhang, Zhongqi;Bordas-Nagy, Joseph
最近报道了一种用于离子阱质谱仪定量预测肽CID光谱的动态肽碎片模型。当应用该模型预测大片段多肽的CID谱时，经常发现预测谱与实验谱存在显著差异，这可能是由于这些大片段多肽中未考虑的非共价相互作用。因此，可以从电离肽的CID光谱中提取与其二级/三级结构相关的位点特异性定量信息。为了提取这些信息，通过加入构象相关参数对肽碎片动力学模型进行了修改。对这些参数进行了优化，以使预测谱与实验谱之间达到最佳拟合。然后根据这些构象相关参数生成构象稳定性图。对几种具有生物活性的α -螺旋肽（包括melittin， glucagon和神经肽Y）的分析表明，它们在气相中的稳定性图与其在凝聚相中的二级结构密切相关。(J)质谱分析，2006,17,786-794)
A kinetic peptide fragmentation model for quantitative prediction of peptide CID spectra in an ion trap mass spectrometer has been reported recently. When applying the model to predict the CID spectra of large peptides, it was often found that the predicted spectra differed significantly from their experimental spectra, presumably due to noncovalent interactions in these large polypeptides, which are not considered in the fragmentation model. As a result, site-specific quantitative information correlated to the secondary/tertiary structure of an ionized peptide may be extracted from its CID spectrum. To extract this information, the kinetic peptide fragmentation model was modified by incorporating conformation-related parameters. These parameters are optimized for best fit between the predicted and the experimental spectrum. A conformational stability map is then generated from these conformation-related parameters. Analysis of a few bioactive alpha-helical peptides including melittin, glucagon and neuropeptide Y by this technique demonstrated that their stability maps in the gas phase correlate strongly to their secondary structures in the condensed phases. (J Am Soc Mass Spectrom 2006, 17, 786-794) (C) 2006 American Society for Mass Spectrometry.