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Fig. 3 | Cell Communication and Signaling

Fig. 3

From: The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)

Fig. 3

The atomic fluctuation of human PD-1 molecule. a The comparison of the root mean square fluctuation (RMSF) of each residue between apo and bound states. The RMSF value of N74 was significantly influenced by the states (apo and bound). The green rectangles indicated the regions/residues which had a distance less than 4.5 Å to hPD-L1 in the MD simulation model. b N74 was slightly constrained by Q75and a list of water solvents in the apo state. c N74 was strongly constraint at one side by S71, S73 and Q75 together with D26hPD-L1, R125hPD-L1. Red dot: water molecule. The contact energies (kcal/mol) were shown by orange dashed line

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