High Affinity vs. Native Fibronectin in the Modulation of αvβ3 Integrin Conformational Dynamics: Insights from Computational Analyses and Implications for Molecular Design
Fig 2
a) Projection of wtFN10 and hFN10 onto the first two principal modes of the simulations (3 replicas). Calculations are carried out on C-alpha atoms of the full-length complex (integrin+FN = 1070 particles). b-c) Representative structures for wtFN10 (b) and hFN10 (c) in replica #1 corresponding to the centroid (red balls) of the populations reported in a). Inset contains wtFN10 of the least populated cluster (left red spot). Red arrow indicates the main structural deviation. Structure representations are given in blue (αv) and pink (β3) colors (integrin) and yellow (fibronectin) cartoons. See also S1 Fig and S1 Table in Supporting Information.