Combination of HDX-MS and in silico modeling to study enzymatic reactivity and stereo-selectivity at different solvent conditions.

Alexey A Makarov,Roxana E Iacob,Gregory F Pirrone,Agustina Rodriguez-Granillo,Leo Joyce,Ian Mangion,Jeffrey C Moore,Edward C Sherer,John R Engen

Journal of Pharmaceutical and Biomedical Analysis（2020）

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摘要

•Enzymatic activity and stereo-selectivity of three transaminases were studied.•Enzyme conformations were forced to change at different reaction conditions.•Conformations were studied by CD and HDX-MS at global and peptide levels.•Enzyme conformations were modeled in silico at different reaction conditions.•Experimentally obtained conformational trends compared with modeled in silico.

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关键词

HDX,ΔHDX,HDX-MS,SEC-HDX-MS,CD,SASA,MD

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