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. 2022 Jun 24;298(8):102186. doi: 10.1016/j.jbc.2022.102186

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© 2022 The Authors

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

PMC Copyright notice

KRAS^G12C(-SO₂^-) and KRAS^G12Dexhibit similar structural ensembles. Shown are (A) RMSD and (B) RMSF plots for GDP-bound KRAS^G12D, KRAS^G12C (-SO₂^-), and KRAS^G12C (-S^-). C, quantification of atomic interactions for RAS-bound GDP with surrounding residues in KRAS^G12D, KRAS^G12C (-SO₂^-), and KRAS^G12C (-S^-) indicate very similar GDP-binding interactions in all three. D, sausage representation of KRAS^G12D, KRAS^G12C (-SO₂^-), and KRAS^G12C (-S^-) structures were extracted from respective MD trajectories and indicate that KRAS^G12D and KRAS^G12C (-SO₂^-) exhibit fluctuations in the KRAS Switch II region, whereas KRAS^G12C (-S^-) exhibits fluctuations in both Switch I and Switch II. E, molecular docking of MRTX-1133, a known G12D inhibitor, to one of the highly populated structural ensembles of KRAS^G12C (-SO₂^-) (green) shows similar binding to KRAS^G12D (pink) as determined by X-ray crystallography (PDB: 7RPZ). The RMSD between MRTX-1133–bound KRAS^G12D and KRAS^G12C (-SO₂^-) is approximately 0.65 Å.