Allosteric modulation of cardiac myosin dynamics by omecamtiv mecarbil
Fig 3
Collective motions in Apo and OM-bound simulations.
A. Porcupine representation of PC1 (top panels) and PC2 (bottom) in ApoA1 (left panels) and OMA1 (right) simulations. The orange spikes show the direction and relative amplitude of motion of each residue along the PC. The approximate direction of the CLD hinge axis is also shown for Apo simulations (orange arrows). The two insets show the anti-correlated (Apo) and correlated (OM-bound) motions of the CLD (blue) and SH3 (green) subdomains. B. DynDom dynamic domain decomposition for ApoA1 PC1 (top) and the recovery stroke (bottom). The analysis was performed on the structures with minimum and maximum PC1 value from the MD simulation and on the experimental structures representing the pre-power stroke (PDB ID: 1QVI) and near-rigor (PDB ID: 1SR6) states for the recovery stroke. The fixed (white) and moving (yellow) domains identified by DynDom are shown, together with the hinge axis (orange) and the hinge regions (magenta).