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. Author manuscript; available in PMC: 2021 Jul 19.
Published in final edited form as: J Chem Theory Comput. 2020 Nov 4;16(12):7852–7865. doi: 10.1021/acs.jctc.0c00739

Figure 10:

Figure 10:

Trp-SASA depending on imatinib location computed from all unbiased trajectories. The coordinates are the same as in Figures 4,6 (imatinib COM in a coordinate system that is fixed w.r.t the protein. The plus (+) symbol marks the location of imatinib’s COM in the crystallographic state. (a) shows the SASA of Trp-235 that is located in the flexible N-terminal liker of the kinase domain. (b) shows the total SASA of all tryptophan side chain in the simulated construct. In agreement with experiment, Trp-SASA does not vary much as the binding pose of imatinib changes.