Automated NMR for Protein Assignment and Structure Determination in a Timely and Affordable Way
Webinar Overview
NMR is a very versatile tool in structural biology, offering new capabilities in protein structure resolution. With (ultra)-high field instruments and AI-based software solutions, it's now more applicable and efficient, enabling precise identification of binding molecules and interaction characterization, thus revitalizing its importance in early drug discovery programs, amongst other applications.
As part of a fragment-based drug discovery program, we demonstrate how we solved a 20-kDa cancer related protein structure in a timeframe competitive with X-ray crystallography or cryo-EM. The atomic resolution structure obtained together with 15N-1H-HSQC CSP reveals very clear to derive binding poses of millimolar affinity fragment identified during LO-NMR screening campaigns. A complex protein/ligand structure from the NovAFraG library is exemplified. The minimal NMR dataset necessary to get assignments and calculate structures is deeply investigated throughout this real-case study, in a constant search for optimized workflows. We are also going to give an outlook of other applications enabled by easy access to protein assignments.
At the end of the seminar, you will have an understanding of what you can get from the AI-based NMRtist platform and an optimized NMR data acquisition scheme. You will also get a detailed view on how the results obtained can be used for further analysis such as ligand interactions studies.
October 15, 2024 | 05:00 PM CEST
Key Learning Topics
- Rapid automated NMR protein structure determination
- (Ultra)-High field NMR
- NMR for low affinity fragment binding poses
Speakers
Dr. Marc Vitorino, Head of NMR
NovAliX, Strasbourg, France
Dr. Daniel Mathieu
Application Scientist
Bruker BioSpin
