Fig. 2
From: Computer-aided design of PVR mutants with enhanced binding affinity to TIGIT
Comparison of atomic fluctuations between apo and bound hPVR. a The root mean square fluctuations (RMSF) of per residue describe that the hPVR in bound state remained more rigid, while the hPVR in apo state was mostly flexible. The black box showed the residues on the interface of hTIGIT/hPVR complex. b The superimposed sturctures of hTIGIT/hPVR complexes after MD simulations (After MD, show in blue) and without MD simulations (Before MD, show in red), where the residues with large fluctuations was indicated. c The state of residues near the five regions (BC loop, CC′ loop, CC″ loop, C″D loop and FG loop) was compared, of which the RMSF value was significantly influenced