Fig 2. Analysis of complex stability of heterodimers and total numbers of intermolecular H-bonds formed during the course of simulation.

(A) Graphs represent the backbone RMSD and Rg of NOD1-RIP2 CARD-CARD heterodimeric complexes (analysed from three individual trajectories (S1, S2, and S3)). (B) Principal component analysis of the said complexes. The projection graphs of first two eigenvectors (x-axis represents the PC1 and y-axis symbolizes PC2) of individual CARD-CARD complexes (type-I mode) indicate the global motion of complexes in phase space (upper panel). In lower panel, the superimposition of structural coordinates associated with the principal component 1 (PC1) of NOD1-RIP2 complexes display the global motion. The initial conformations were colour in blue, the final in red and the intermediate ones were displayed in silver (NOD1^CARD) and orange (RIP2^CARD). (C) The graphs indicate total number of H-bonds that formed by individual CARD-CARD complexes (type-I mode) during 50ns MD simulation in all three individual production runs.