Fig. 2: Free energy landscape (FEL) of pKID and KIX binding process.
The FEL is the function of the COM distance and native contacts number. Representative structures of the minima are given and overlapped with the experimental NMR structure. The NMR complex structure complex is shown in surface, and the pKID is colored in dark-gray and KIX is colored in gray. The simulated structures of pKID are represented in the cartoon style, and the αA regions of simulated pKID are colored in blue, αB regions are colored in red. The coordinates in PDB format of the representative structures is given in Supplementary Data 1.
