Un-gating and allosteric modulation of a pentameric ligand-gated ion channel captured by molecular dynamics
Fig 3
The pore-closing transition of GluCl active promoted by the removal of IVM.
(A) The structural evolution of the ion pore is shown by a series of HOLE profiles computed at different time frames. Clearly, the constriction point is located at the position 9′ (Leu 254). (B) The configuration of the pore at the end of the 2.5 μs relaxation with IVM removed. The comparison with the X-ray structure of GluCl apo (green) shows a striking correlation with the MD relaxed structure in the absence of IVM (blue).