Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/151960
Title: Binding process and free energy characteristics of cellulose chain into the catalytic domain of cellobiohydrolase TrCel7A
Authors: Yang, Yanmei
Liu, Yang
Ning, Lulu
Wang, Lushan
Mu, Yuguang
Li, Weifeng
Keywords: Science::Biological sciences
Issue Date: 2019
Source: Yang, Y., Liu, Y., Ning, L., Wang, L., Mu, Y. & Li, W. (2019). Binding process and free energy characteristics of cellulose chain into the catalytic domain of cellobiohydrolase TrCel7A. Journal of Physical Chemistry B, 123(42), 8853-8860. https://dx.doi.org/10.1021/acs.jpcb.9b05023
Journal: Journal of Physical Chemistry B
Abstract: It was observed in experiments that the catalytic domain (CD) of Trichoderma reesei Cel7A (TrCel7A) hydrolyzes crystalline cellulose in a processive manner, but the underlying binding mechanism is still unknown. Here, through replica-exchange molecular dynamics simulations, we find that the loading and sucking-in process of the cellulose chain into CD is entropy-driven and enthalpy-unfavorable, which firmly relate to the desolvation of the binding channel of CD. During the loading process, hydrophobic interactions play a dominant role because several aromatic residues have been identified to guide the cellulose chain processing. At the active site, a transition from enthalpy- to entropy-driven is detected for the driving force. Such a finding reveals the indispensability of the catalytic reaction of the glycosidic bond to provide the energy to drive the movements of the cellulose chain. Our study reveals the interaction pictures between the cellulose chain and TrCel7A at the atomic level, which helps better understand the catalytic mechanism of TrCel7A.
URI: https://hdl.handle.net/10356/151960
ISSN: 1520-6106
DOI: 10.1021/acs.jpcb.9b05023
Rights: © 2019 American Chemical Society. All rights reserved.
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:SBS Journal Articles

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