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. 2016 Sep 16;6:33463. doi: 10.1038/srep33463

Figure 6. Molecular dynamics simulation of WT and N184K mutant.

Figure 6

(A) χ1 dihedral of Q164 in wt (black dots) and N184K variant (open red squares) is stable in wt and oscillates between two states in the mutant. (B) χ3 dihedral of Q164 shows higher propensity to form H-bond with D187 (values between −50 and 50) in the wt (black dots) respect to the mutant (open red squares). (C) T174 χ2 dihedral in N184K (open red squares) and wt (black dots) shows a higher propensity for the mutant to establish H-bond with Q164 (values between 10 and 90). (D) Superimposition of the wt (gray) and N184K variant (red/pink) after 30 ns of MD simulation: the reorientation of Q164 causes a loss of H-bond with D187 and a gain of H-bond with T174.