Mechanistic insights into ligand dissociation from the SARS-CoV-2 spike glycoprotein
Fig 3
Dynamic opening and closing of the FFA binding pocket.
(A) Ligand dissociation along Path A involves LA passing through the open gate formed by the α1 and α3 helices. The opening of the gate is measured by the distance between E340 on α1 and A372 on α3. (B) Ligand dissociation along Path B occurs when α1 and α3 move closer, resulting a closed gate and allowing the ligand to move between α1 and β-sheets. The distance between E340 and A372 for a Path A (C) and Path B (D) changes over the simulation time.