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. 2019 Mar 27;47(9):4721–4735. doi: 10.1093/nar/gkz213

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© The Author(s) 2019. Published by Oxford University Press on behalf of Nucleic Acids Research.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 5. — The schematic PMFs from the nucleotide pre-insertion to insertion of the cognate rATP and non-cognate rGTP. The PMF of rATP is shown in black curve, the on-path and off-path PMFs of rGTP are shown in blue (dashed line) and purple, respectively. The relative binding free energy of the on-path rGTP pre-insertion (config 1) to that of rATP has been evaluated alchemically (22). The final insertion configurations (config 5) of the rGTP on-path and off-path are structurally similar (see Supplementary Figure S5). The dissociation barriers at the nucleotide pre-insertion were investigated previously (61). See more in the text.