Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session T08: Physics of Proteins III: Evolution and Function of Molecular Interactions
11:30 AM–2:30 PM,
Thursday, March 9, 2023
Room: Room 131
Sponsoring
Unit:
DBIO
Chair: Xiaoqin Zou, University of Missouri
Abstract: T08.00006 : Characterising the intrinsically disordered region of ORF6 from SARS-CoV-2*
12:54 PM–1:06 PM
Presenter:
Alice J Pettitt
(University College London)
Authors:
Alice J Pettitt
(University College London)
Lydia Newton
(University College London)
Stephen McCarthy
(University College London)
Alethea B Tabor
(University College London)
Gabriella T Heller
(University College London)
Christian D Lorenz
(King's College London)
D. Flemming Hansen
(University College London)
ORF6 is predicted to be very flexible, and only very distant homologues to ORF6 are available. This makes homology modelling and AlphaFold2 structure predictions essentially impossible. To characterise the C-terminal region of ORF6 in the unbound state, we combined nuclear magnetic resonance spectroscopy (NMR) with advanced all-atom molecular dynamics (MD) simulations. Specifically, we employed enhanced MD sampling techniques with NMR chemical shift restraints to improve the force field accuracy (metadynamic metainference).
Here, I present molecular scale detail on the conformational sampling of the ORF6 C-terminal region and provide a comparison of our MD simulations to experimental results. In agreement with the chemical shifts, the C-terminal region ensemble showed a mainly disordered state. I will also present insights into the mechanisms of ORF6 gained by using this multi-disciplinary approach to characterise the C-terminal region in the unbound state.
*BBSRC, UKRI
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