Figure 5.

SPIKENET binding affinity to the CEACAM1a (CCM) binding domain of the MHV-1-NTD with molecular dynamic studies. The RMSD of both complexes with their respective native proteins are shown in (a,b). The structures showed complete equilibration in the system when comparing the RMSD of both NTD and NTD + SPK (a) after 50 ns dynamic simulation. The SPK peptide was well stabilized and had a high affinity at the CCM binding location of NTD. However, the RMSD analysis of CCM and CCM+ SPK structures after the 50 ns dynamic simulation exhibited more flexibility at the NTD binding site of CCM than native CCM (b), suggesting the SPK peptide detachment and displacement over the CCM [13].