Multiscale Simulations Suggest a Mechanism for the Association of the Dok7 PH Domain with PIP-Containing Membranes
Fig 2
Simulation setup and bilayer composition dependence on binding.
(A) Simulation set-up and progression. These are snapshots from a CG-PH-pip2 simulation (see Table 1 for details) at 0, 0.25 and 1 μs. PC molecules are shown in red, PS in green and PIP2 molecules in purple. The PH domain of Dok7 is shown as a cyan Cα trace with orange surface. (B) Average distances (from the 20 simulations in each ensemble) between the centre of mass of the PH domain and that of the bilayer as a function of time are shown for four different bilayers (PC, red; PC/PS, green; PC/PS/PIP2, purple; PC/PS/PIP3, orange) used in the PH domain simulations. The dotted grey horizontal line indicates the approximate position of a PH domain bound to the surface of the membrane.