Fig. 2
From: The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)
Flexibility of the PD-1 molecules during the molecular dynamic simulations. a Root mean square deviation (RMSD) curves of the PD-1 at four systems. Human PD-1 were less stable than mouse PD-1 and human PD-1 in apo state were more flexible than that in bound state. b The differences of Cα RMSD of hPD-1 between the apo and bound states in the most common structures from MD simulation trajectory. P89 at P-loop was most flexible. c In the apo state of hPD-1, residues such as D85, D92 and R94 in the P-loop interacted with K78, R114 and D117. d In the bound state of hPD-1, the conformation of the P-loop was maintained by three inner interactions between E84-R86, Q91-C93