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. 2019 Jan 25;116(7):2545–2550. doi: 10.1073/pnas.1811360116

Fig. 3.

Fig. 3.

Abd and PPI-net compound alignment and cross-over compound crystallography. Alignments were carried out with the computational chemistry suite FORGE. (A) Abd-7 and PPIN-1 with alignments. (B) Abd-7 and PPIN-2. Three cross-over compounds were synthesized after the alignments, which are shown in C (Left, Ch-1; Middle, Ch-2; Right Ch-3). These compounds were soaked into KRAS169Q61H-GppNHp crystals. (D) A surface representation of the binding of Ch-1 (Left), Ch-2 (Middle), and Ch-3 (Right) in KRAS pocket I, close to the switch regions I (red) and II (blue). Full electron density (2Fo-Fc) was found for the three compounds, all depicted as a green mesh. (E) An expanded view of the interaction of the compounds with KRAS with the following residues in contact: K5, L6, V7, S39, R41, R41, D54, I55, L56, Y71, and T74.