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. 2020 Apr 1;15(10):827–832. doi: 10.1002/cmdc.201900727

Figure 2.

Figure 2

Co‐crystal structures of KRASG12C with compound 3 (A, PDB entry: 6TAM) and ARS‐1620 (C), and an overlay of both ligands (B). Extracting these particular conformations, the head group of compound 3 (D) is compared to that of ARS‐1620 (F), with a superimposition of both (E); in the case of 3, the isoquinolinone core rotates, replacing the water molecule observed in the co‐crystal structure with ARS‐1620 and allowing a direct interaction with Gly10. G) Comparison of the energy landscape of the dihedral of fragments from compounds 2, 13, and a virtual analogue with Cl and F atoms flanking the isoquinolinone core (* indicates the position of the compound fragmentation for the QM study). H) Co‐crystal structure of KRASG12C with compound 13 (PDB entry: 6TAN).