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. Author manuscript; available in PMC: 2023 May 15.
Published in final edited form as: J Comput Chem. 2022 Mar 24;43(13):906–916. doi: 10.1002/jcc.26846

Figure 2.

Figure 2

(a) Least-square fitting of the representative structure of HRasGTP·Mg2+ from 1 μs MD trajectory to the State 1 structure 4EFL. The inset shows the six-coordination of Mg2+ with three H2O molecules, Ser17, Asp57 and GTP. (b) Constructed 2D-FEL with respect to the RMSD (relative to 3L8Z) and Rg from the 1 μs MD trajectory of HRasGTP·Mg2+, where the energy scale bar is in kcal/mol. The insert shows the distances of OD1-OW1, OD2-OG and Mg2+-OG at the catalytic site of HRasGTP·Mg2+ during the simulation.