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. 2021 Aug 17;12:695331. doi: 10.3389/fimmu.2021.695331

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Copyright © 2021 Mohanty, Chatterjee and Das

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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NEDDylation biases the conformational landscape of Cullin^CTD-Rbx1 towards an ensemble of open conformations which minimize RING/ECTD interaction. (A) 2D-free energy landscapes calculated for the open state of Cul5^CTD-Rbx1 with and without NEDD8 from 1.6 μs macro trajectories obtained by combining eight independent 200 ns trajectories for each state. Upon removal of NEDD8, ECTD/RING interaction is more favorable. (B) Mean + SEM for several ECTD/Rbx1^RING and 4HB/αβ^SD-NEDD8 contacts across all Cul5^CTD-Rbx1 trajectories initiated from the open state with and without NEDD8. Contact cutoff was chosen to be 0.4 nm. (C) A representative conformation of NEDD8~Cul5^CTD-Rbx1 showing NEDD8 interacting with 4HB/αβ^SD. Interacting atoms are shown as sticks. A black dotted circle indicates a salt bridge between NEDD8 (K48) and 4HB^SD (E407). The red dotted circle indicates van der Waals interactions between NEDD8 (M1/M62) and αβ^SD (N655/S656).