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A Preformed Binding Interface in the Unbound Ensemble of an Intrinsically Disordered Protein: Evidence from Molecular Simulations
Figure 7
Tertiary structure in NCBD.
Cartoon (a) shows how the vectors relate to the molecule: unit vectors 
, 
and 
follow the principal axes of the 
atoms in each region, whether or not helices are formed. Cartoon (b) shows how the coordinate system is derived from the vectors. A plane is defined by its perpendicular 
. The elevation of 
above this plane, deemed to be positive in the direction of the perpendicular, is denoted by 
, while 
is the azimuth of 
, with the reference direction being 
and with positive sense given by rotation from 
towards 
by the shortest route. The main panel shows the probability distribution of tertiary structure as a function of 
and 
. The ACTR-bound structure is marked by +, the IRF-3-bound structure by 
, and the core unfolded conformation by 
. Since 
points to the surface of a unit sphere, the bins cover a larger range of 
at high and low 
, to maintain approximately constant bin size. This leads to a stretched appearance for these bins in this equirectangular projection.
doi: https://doi.org/10.1371/journal.pcbi.1002605.g007