Next, we moved on to the simulations of LY3537982. Although AstraZeneca's AZD4625 and "compound 28" (PDB: 7O70, 7OO7) share structural similarities with the core of LY3537982, we decided to use BI-0474 as the main guide for the starting configuration of our simulations (Figure -S7). BI-0474 carries a similar fused-thiophene headgroup with LY3537982 that is bound to the a2-helix side, while the AstraZeneca compounds are quite distinct with their moieties in this location. As the bioactive atropisomer of LY3537982 has not been disclosed, we reasoned the selection of the putative bioactive configuration used in the simulations based on the abovementioned analogous structures. We were also unable to find a reasonable pose for the other atropisomer in SII-P. The obtained KRAS(G12C)-LY3537982 complex, was subjected to a total of 100 µs MD simulations, comprised of 20 independent 5 µs simulation replicas.