Fig. 8. Comparison of the crystal structure of the HRAS–GppNHp complex32 with the MD derived WT-KRAS-GTP structure (the mid-structure of the most populated cluster of the simulation). The crystal structure is shown in dark gray with the crystal waters shown in CPK, while the calculated conformer is colored in green, with cyan spheres indicating the position of the oxygen atoms of the catalytic and assisting waters.
