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Title: Disassembly and trimer formation of E2 protein cage : the effects of C-terminus, salt, and protonation state
Authors: Lee, Hwankyu
Lim, Sierin
Keywords: Engineering::Chemical engineering
Issue Date: 2018
Source: Lee, H., & Lim, S. (2018). Disassembly and trimer formation of E2 protein cage : the effects of C-terminus, salt, and protonation state. Journal of Physics D: Applied Physics, 51(36), 365402-. doi:10.1088/1361-6463/aad41e
Journal: Journal of Physics D: Applied Physics
Abstract: E2 protein cages, which consist of the assembled 60 subunits, were simulated at two levels of protonation to mimic their electrostatic properties at pH 4 and 7 using all-atom models. Starting with the initial configuration of the assembled 60-mer, either the truncation of C-terminus or the protonation state of pH 4 induces the disassembly of 60-mer, leading to the formation of trimers. Hydrodynamic radii (R h) of E2 monomer, trimer, and 60-mer are calculated from diffusivities, which agree well with experimental values. R h become smaller for the disassembled E2, confirming the formation of clusters smaller than 60-mer. Anionic Asp419 and Glu421 at the C-terminus interact with Lys240 of a neighboring trimer, while hydrophobic Leu424 and Met425 at the C-terminus interact with Pro313∼Ala318 of a neighboring trimer. When anionic residues of E2 60-mer are protonated (neutralized), the assembled 60-mer are stabilized by hydrophobic interactions of C-terminus. These indicate that the stability of E2 60-mer is attributed to both electrostatic and hydrophobic inter-trimer interactions of the neighboring C-termini. These findings support the experimental interpretation regarding the formation of trimer as an intermediate between E2 monomer and 60-mer, and help explain the key role of C-terminus for electrostatic and hydrophobic inter-trimer interactions.
ISSN: 0022-3727
DOI: 10.1088/1361-6463/aad41e
Schools: School of Chemical and Biomedical Engineering 
Rights: © 2018 IOP Publishing Ltd. All rights reserved. This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics D: Applied Physics. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The definitive publisher authenticated version is available online at
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SCBE Journal Articles

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