Figure 5 | Scientific Reports

Figure 5

From: Functional and structural basis of E. coli enolase inhibition by SF2312: a mimic of the carbanion intermediate

Figure 5

(A) The CV for metadynamics is represented by the distance (black line) between the COM of the ligand (orange sphere) and the COM of the labeled residues (blue sphere), excluding residue ASP317. (B) Relative free energy profiles of unbinding for KSF, SF2312 with Mg2, and SF2312 without Mg2, insert figure shows a zoomed in PMF in the range from 0.3–1.5 nm in the CV. The bound configuration of SF2312 is shown in (A), while representative structures of the first and second energy barriers are shown in panels (D,C), respectively. In panels (A,C,D) the Mg ions are represented as purple spheres, Asp317 is shown in yellow and SF2312 is shown in orange.

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