Figure 2
The dominant interactions of binding site residues in equilibrated complex of Talin F3 domain with CT domain of β3 integrin. (a) The time courses of Cα-RMSD, (b) the mean interaction energy over 40 ns for the equilibrated complexes, (c) the time course of interface H-bond number (NHB) and (d) the NHB distribution with 40 ns for three Runs. The Cα-RMSD was limited in region from 1 to 4 Å, showing the system at equilibrium. The best fitting results of NHB frequency data showed a Gaussian distribution, and the maximum NHB and the minimum E were obtained in Run2, meaning that the equilibrated complex from Run2 was the best for subsequent simulations. Interaction between binding site residues of complex and RMSF pattern of residues on the ligated Talin F3 domain. (e) The key interface H-bonds (red dotted line) and their respective involved binding site residue pairs in complex of β3 integrin tail (yellow) with Talin F3 domain (cyan) in F3 domain. (f) The Cα-RMSF patterns of residues on equilibrated Talin F3 domains respectively for Run1 (blue), Run2 (red) and Run3 (green).
