A Preformed Binding Interface in the Unbound Ensemble of an Intrinsically Disordered Protein: Evidence from Molecular Simulations
Figure 8
(Left panel) Proportion of NMR constraints satisfied (within a certain tolerance), as a function of tolerance. Blue lines represent medium range constraints (2–4 residues); orange lines represent long range constraints (greater than 4 residues). In each case, the simulation results (solid lines) can be compared with the initial randomised set of conformations (dotted lines). (Right panels) Chemical shifts calculated with SPARTA+ from the simulations (green) and the 2KKJ structure (red) are compared with the experimental values (black) [46].