Author:

Keywords:

Science & Technology, Physical Sciences, Chemistry, Analytical, Chemistry, STRUCTURAL BASIS, MS, PEPTIDES, Deuterium, Deuterium Exchange Measurement, Hydrogen Deuterium Exchange-Mass Spectrometry, Peptides, Proteins, W002421N#56235098, G093519N#54971232, 0301 Analytical Chemistry, 0399 Other Chemical Sciences, Analytical Chemistry, 3205 Medical biochemistry and metabolomics, 3401 Analytical chemistry, 4004 Chemical engineering

Abstract:

Hydrogen-deuterium exchange mass spectrometry (HDX-MS) is a powerful technique to monitor protein intrinsic dynamics. The technique provides high-resolution information on how protein intrinsic dynamics are altered in response to biological signals, such as ligand binding, oligomerization, or allosteric networks. However, identification, interpretation, and visualization of such events from HDX-MS data sets is challenging as these data sets consist of many individual data points collected across peptides, time points, and experimental conditions. Here, we present PyHDX, an open-source Python package and webserver, that allows the user to batch extract the universal quantity Gibbs free energy at residue levels over multiple protein conditions and homologues. The output is directly visualized on a linear map or 3D structures or is exported as .csv files or PyMOL scripts.