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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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An intermolecular salt-bridge involving E40 destabilizes the Cul1-WHB^SD~NEDD8 complex. (A) Relative positions of R717 and Q40 in the Cul1-WHB^SD~NEDD8. The red line connects the Nη1 atom of R717 to the Oϵ atom of Q40 and has a length of 0.41 nm. The distance between the atoms drops below 0.32 nm in NEDD8-wt simulations, indicating a hydrogen bond formation. (B) Contact occupancies of R717-Q40 hydrogen bond, and R717-E40 salt-bridge were calculated using cutoffs of 0.32 and 0.5 nm, respectively. Mean ± std. Error is calculated for over three independent 200 ns trajectories. (C) Mean ± std error of the number of contacts formed between NEDD8 (I36/L71) and Cul1-WHB^SD (helix-29) sidechains using a cutoff of 0.45 nm. (D) Average RMSDs of Cul1-WHB^SD~NEDD8 complexes over three independent 200 ns trajectories. ± One std. Error is indicated in ( ).