Origin and Prediction of Highly Specific Bond Cleavage Sites in the Thermal Activation of Intact Protein Ions
Huixin Wang, Michael G Leeming, Junming Ho, William A Donald
CHEMISTRY-A EUROPEAN JOURNAL | WILEY-V C H VERLAG GMBH | Published : 2019
Predicting the fragmentation patterns of proteins would be beneficial for the reliable identification of intact proteins by mass spectrometry. However, the ability to accurately make such predictions remains elusive. An approach to predict the specific cleavage sites in whole proteins resulting from collision-induced dissociation by use of an improved electrostatic model for calculating the proton configurations of highly-charged protein ions is reported. Using ubiquitin, cytochrome c, lysozyme and β-lactoglobulin as prototypical proteins, this approach can be used to predict the fragmentation patterns of intact proteins. For sufficiently highly charged proteins, specific cleavages occur nea..View full abstract
Awarded by Australian Research Council
Awarded by Australian Research Council DECRA
We thank the Australian Research Council for funding (DP160102681). Dr. Lewis Alder, Ms. Sydney Liu Lau and Associate Professor Mark Raftery (Bioanalytical Mass Spectrometry Facility, UNSW Sydney) are acknowledged for access to instrumentation. H.W. thanks UNSW for a Tuition Fee Scholarship and the International Mass Spectrometry Research Scholarship. J.H. acknowledges funding from an Australian Research Council DECRA (DE160100807) as well as the UNSW Faculty Research Grant, and thanks the Australian NCI, Pawsey Supercomputing Centre, and Intersect Australia Ltd. for generous allocation of computational resources.