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. 2023 Apr 18;14(5):591–598. doi: 10.1021/acsmedchemlett.2c00514

Figure 2.

Figure 2

(A) Cocrystal structure of reversible aminopyrimidine 9 in EGFR-T790M/C797S (PDB 7ZYP). Hinge binding ishighlighted in red. The |2Fo–Fc| map is contoured at a rmsd of 1. The simulated annealing |FoFc| omit electron density map is shown in SI, Figure S1. (B) Modeling of the indole using Ligandscout (MMFF94 energy minimization). Hydrogen bond of the free indole with the side chain of Asp855 and hinge binding is highlighted in red. Ionic interaction of aminopiperidine with the side chain of Asp800 is highlighted in blue. (C) Modeling of the acetyl indole using Ligandscout (MMFF94 energy minimization). Hydrogen bond of the carbonyl oxygen with the side chain of Lys745 and hinge binding are highlighted in red.