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. 2016 Feb 3;6:20331. doi: 10.1038/srep20331

Figure 4. MD simulations support the role of global and local dynamics on the effects of polymorphisms on stability, catalytic function and ligand binding.

Figure 4

(A,B) Effects on the global (A) and dimer interface (B) dynamics (B-factors); (C–E) Effects of NQO1 polymorphisms, FAD and FAD + dicoumarol binding on the dynamics at the residue level at the vicinity of the N-terminal and C-terminal primary cleavage sites of the NQO1 enzyme. (F–H) Difference in dynamics (F), α-helix (G) and β-sheet (H) propensities between p.P187S and WT NQO1 without bound ligands and with FAD bound at the residue level. (I,J) Effect of ligand binding (FAD, dicoumarol and FAD + Dicoumarol) on the local dynamics of WT (I) and p.P187S (J) at the residue level.