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. 2021 Feb 26;9:640994. doi: 10.3389/fchem.2021.640994

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Copyright © 2021 Li, Chen, Huang, Zhang, Yuan, Chang, Li and Han.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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The conformation change of PRTase flexible loops during 400 ns aMD simulations. Free energy profile maps of flexible loops for the (A) GPATase; (B) GPATase–DON; (C) GPATase–cPRPP; and (D) GPATase–DON–cPRPP complexes as a function of CV1 and CV2 in Å; representative structures of flexible loops for the (E) GPATase; (F) GPATase–DON; (G) GPATase–cPRPP; and (H) GPATase–DON-cPRPP complexes. The PRTase domain active site is shown in cartoon. Cartoons marked in blue and red represent different perspectives.