Figure 5. Comparison of WT and N294S mutant dynamics.

(A) Distance distributions between the R292 N_ε atom and N294 O_δ1 and Y347 carbonyl O atoms computed from SRSM/HREX simulations of the WT enzyme in complex with oseltamivir and zanamivir. (B) Distance distributions between the N_ε atom of R292 and S294 O_γ and Y347 carbonyl O atoms computed from simulations of the complexes of the N294S mutant with the two drugs. (C) Distributions of distances between the Y347 O_η atom and N_η1 atoms from R292 and R371 computed from SRSM simulations of the WT enzyme in complexes with the two drugs and (D) for the complexes of the N294S mutant with oseltamivir and zanamivir.