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. Author manuscript; available in PMC: 2023 Mar 30.
Published in final edited form as: Phys Chem Chem Phys. 2022 Mar 30;24(13):7653–7665. doi: 10.1039/d2cp00274d

Figure 4.

Figure 4.

(a) Constructed 2D-FEL of the intermediate state KRasGDP·Pi·Mg2+ at 278 K; the reaction coordinates are identical to those in Figures 1 and 3. The three substates are denoted as KRasGDP·Pi·Mg2+S2, KRasGDP·Pi·Mg2+S1.1 and KRasGDP·Pi·Mg2+S1.2, respectively. The purple dot and green triangle denote the projections of KRasGTP·Mg2+S2 and KRas in the GEF·KRas complex. The squares denote the projections of various crystal structures of KRasGDP·Mg2+ with PDB codes of 4OBE, 5W22, 6MBU and 6MBT. The units of RMSD and Rg are in Å and the free energy is in kcal/mol. (b) The cartoon representation of the overlapped secondary structures of KRasGDP·Pi·Mg2+S2, KRasGDP·Pi·Mg2+S1.1, KRasGDP·Pi·Mg2+S1.2 KRasGTP·Mg2+S2 and KRas in GEF·KRas.