- Titel
- Computational Structure Prediction for Antibody-Antigen Complexes From Hydrogen-Deuterium Exchange Mass Spectrometry: Challenges and Outlook
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:15-qucosa2-864302
- Quellenangabe
- Frontiers in immunology
Erscheinungsjahr: 2022
Jahrgang: 13
ISSN: 1664-3224
Artikelnummer: 859964 - Erstveröffentlichung
- 2022
- Abstract (EN)
- Although computational structure prediction has had great successes in recent years, it regularly fails to predict the interactions of large protein complexes with residue-level accuracy, or even the correct orientation of the protein partners. The performance of computational docking can be notably enhanced by incorporating experimental data from structural biology techniques. A rapid method to probe protein-protein interactions is hydrogen-deuterium exchange mass spectrometry (HDX-MS). HDX-MS has been increasingly used for epitope-mapping of antibodies (Abs) to their respective antigens (Ags) in the past few years. In this paper, we review the current state of HDX-MS in studying protein interactions, specifically Ab-Ag interactions, and how it has been used to inform computational structure prediction calculations. Particularly, we address the limitations of HDX-MS in epitope mapping and techniques and protocols applied to overcome these barriers. Furthermore, we explore computational methods that leverage HDX-MS to aid structure prediction, including the computational simulation of HDX-MS data and the combination of HDX-MS and protein docking. We point out challenges in interpreting and incorporating HDX-MS data into Ab-Ag complex docking and highlight the opportunities they provide to build towards a more optimized hybrid method, allowing for more reliable, high throughput epitope identification.
- Andere Ausgabe
- Link zur Erstveröffentlichung
Link: https://doi.org/10.3389/fimmu.2022.859964 - Freie Schlagwörter (EN)
- hydrogen-deuterium exchange mass spectrometry (HDX-MS), antibody-antigen interaction, epitope-paratope identification, protein-protein docking, structure modeling, integrative structural biology
- Klassifikation (DDC)
- 610
- Verlag
- Frontiers Media, Lausanne
- Version / Begutachtungsstatus
- publizierte Version / Verlagsversion
- URN Qucosa
- urn:nbn:de:bsz:15-qucosa2-864302
- Veröffentlichungsdatum Qucosa
- 11.07.2023
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
CC BY 4.0