Andy M Lau1, Jürgen Claesen2,3, Kjetil Hansen1, Argyris Politis1. 1. Department of Chemistry, King's College London, London SE1 1DB, UK. 2. Institute for Environment, Health and Safety, Microbiology Unit, SCK•CEN, Mol 2600, Belgium. 3. I-Biostat, Data Science Institute, Hasselt University, Hasselt 3500, Belgium.
Abstract
SUMMARY: Hydrogen deuterium exchange mass spectrometry (HDX-MS) is becoming increasing routine for monitoring changes in the structural dynamics of proteins. Differential HDX-MS allows comparison of protein states, such as in the absence or presence of a ligand. This can be used to attribute changes in conformation to binding events, allowing the mapping of entire conformational networks. As such, the number of necessary cross-state comparisons quickly increases as additional states are introduced to the system of study. There are currently very few software packages available that offer quick and informative comparison of HDX-MS datasets and even fewer which offer statistical analysis and advanced visualization. Following the feedback from our original software Deuteros, we present Deuteros 2.0 which has been redesigned from the ground up to fulfill a greater role in the HDX-MS analysis pipeline. Deuteros 2.0 features a repertoire of facilities for back exchange correction, data summarization, peptide-level statistical analysis and advanced data plotting features. AVAILABILITY AND IMPLEMENTATION: Deuteros 2.0 can be downloaded for both Windows and MacOS from https://github.com/andymlau/Deuteros_2.0 under the Apache 2.0 license.
SUMMARY:Hydrogendeuterium exchange mass spectrometry (HDX-MS) is becoming increasing routine for monitoring changes in the structural dynamics of proteins. Differential HDX-MS allows comparison of protein states, such as in the absence or presence of a ligand. This can be used to attribute changes in conformation to binding events, allowing the mapping of entire conformational networks. As such, the number of necessary cross-state comparisons quickly increases as additional states are introduced to the system of study. There are currently very few software packages available that offer quick and informative comparison of HDX-MS datasets and even fewer which offer statistical analysis and advanced visualization. Following the feedback from our original software Deuteros, we present Deuteros 2.0 which has been redesigned from the ground up to fulfill a greater role in the HDX-MS analysis pipeline. Deuteros 2.0 features a repertoire of facilities for back exchange correction, data summarization, peptide-level statistical analysis and advanced data plotting features. AVAILABILITY AND IMPLEMENTATION:Deuteros 2.0 can be downloaded for both Windows and MacOS from https://github.com/andymlau/Deuteros_2.0 under the Apache 2.0 license.
Authors: Chunyan Wang; Emma L Hesketh; Tatiana M Shamorkina; Wentao Li; Peter J Franken; Dubravka Drabek; Rien van Haperen; Sarah Townend; Frank J M van Kuppeveld; Frank Grosveld; Neil A Ranson; Joost Snijder; Raoul J de Groot; Daniel L Hurdiss; Berend-Jan Bosch Journal: Nat Commun Date: 2022-05-25 Impact factor: 17.694