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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 5.

Figure 5.

(a) The hydrogen-bonding network in the active site of a representative structure of KRasGDP·PiS2 from clustering analysis. The GDP, Pi, Mg2+ and the key residues in the hydrogen-bonding network are shown in stick models and hydrogen-bonds are indicated with dotted lines. (b) The probability of hydrogen-bond interactions between Pi with the atoms of Q61, T35, GDP and K16. (c) The distribution of the Mg-CAQ61-CBQ61-OE1Q61 dihedral angle in KRasGDP·PiS2. The stable hydrogen-bonding conformations are highlighted on the right, which correspond to the probability peaks with the dihedrals of θ=1, 141, 77 and 133 degrees in panel (c), respectively.