Fig. 1

Structural fluctuations and hydrogen bond network during molecular dynamics simulations. a The root mean square deviation (RMSD) of hPVR in apo state (cyan) and in bound state (blue) were considerably stable during MD simulations. The structural fluctuation of the former was slightly larger than that of the latter and the RMSD score remained 0.05 to 0.2 nm. b The averaged structure of hTIGIT/hPVR complex (After MD, show in blue) and hPVR in apo state (apo hPVR, show in warmpink) during the course of simulations, which were aligned to the TIGIT/PVR complex without MD simulations (Before MD, show in cyan). (c, d) Hydrogen bond network between hPVR (cyan) and hTIGIT (blue) in two states were represented by dashed lines