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. 2020 Jul 20;10:11992. doi: 10.1038/s41598-020-68950-y

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Metastable states of KRAS(G12C)–AMG 510 complex revealed by Markov state modelling. (A) Pseudo free energy map of distributions along time-lagged independent components (ICs) 1 and 2. (B) Separation of four metastable states (S₁–S₄) by PCCA++ analysis. (C) Visualization of the metastable states. Each metastable state (S_i) is illustrated with three representative structures (coloured cartoons) and the crystal structure conformation of KRAS(G12C)–AMG 510 complex is shown as a reference in grey. Equilibrium probability (π_i) for each state is indicated below the conformations together with circles with an area that is relative to state probability.