論文

査読有り
2012年6月

Molecular simulation study with complex models of the carbohydrate binding module of Cel6A and the cellulose Iα crystal

Cellulose
  • Hirohide Shiiba
  • ,
  • Sachio Hayashi
  • ,
  • Toshifumi Yui

19
3
開始ページ
635
終了ページ
645
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1007/s10570-012-9671-y

A computer docking study was carried out on the (110) crystal surface of the cellulose Iα crystal model for the carbohydrate binding module (CBM) of cellobiohydrolase Cel6A, which is produced by the filamentous fungus Trichoderma reesei. Three-dimensional structures of the CBM were constructed by the homology modeling method using the Cel7A CBM, which is another cellobiohydrolase from T. reesei, as a template, and refined by molecular dynamics calculations in the solution state. Among the three models tested, those with three disulfide bonds were selected for a docking analysis. The binding free energy maps represented changes in non-covalent interactions and solvation free energies with respect to the CBM position. These indicated two minimum positions within the unit cell for both the parallel and antiparallel orientation modes of the CBM with respect to the cellulose fiber axis. Molecular dynamics calculations under an explicit solvent system were performed for the four complex models derived from the minimum positions of the binding free energy maps. The complex models with CBM in the parallel orientation had the lowest binding energies. © 2012 Springer Science+Business Media B.V.

リンク情報
DOI
https://doi.org/10.1007/s10570-012-9671-y
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84860367649&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=84860367649&origin=inward
ID情報
  • DOI : 10.1007/s10570-012-9671-y
  • ISSN : 0969-0239
  • SCOPUS ID : 84860367649

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