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. 2018 Apr 12;9(5):434–439. doi: 10.1021/acsmedchemlett.8b00008

Figure 4.

Figure 4

Effect of the PC, PC:1, and PC:4 lipid bilayers on catalytic triad (CT) dynamics. Scattered plots for CT residues between the Ser195-His57 Cβ-atom and between the Asp102-His57 Cβ-atom obtained from a 40 ns simulation of flTF-FVIIa in the (A) PC-, (B) PC:1-, and (C) PC:4-containing phospholipid environments. The reference values for the CT residues are 6.5 and 5.5 Å for S195:Cβ/H57:Cβ and D102:Cβ/H57:Cβ, respectively. Localization of the CT residue is shown by the licorice representation (right panel). Lipids 1 and 4 denote 1,2-dioleoyl-sn-glycero-3-phospho-L-serine and 2,3-dioleoyl-sn-glycero-1-phospho-D-serine, respectively.