Thumb-loops up for catalysis: a structure/function investigation of a functional loop movement in a GH-11 xylanase - INRAE - Institut national de recherche pour l’agriculture, l’alimentation et l’environnement Access content directly
Conference Papers Year : 2010

Thumb-loops up for catalysis: a structure/function investigation of a functional loop movement in a GH-11 xylanase

Abstract

Dynamics is a key feature of enzyme catalysis. Unfortunately, current experimental and computational techniques do not yet provide a comprehensive understanding and description of functional macromolecular motions. In this work, we have extended a novel computational technique, which combines molecular modeling methods and robotics algorithms, to investigate functional motions of protein loops. This new approach has been applied to study the functional importance of the so-called thumb-loop in the glycoside hydrolase family 11 xylanase from Thermobacillus xylanilyticus (Tx-xyl). The results obtained provide new insight into the role of the loop in the glycosylation/deglycosylation catalytic cycle, and underline the key importance of the nature of the residue located at the tip of the thumb-loop. The effect of mutations predicted in silico has been validated by in vitro site-directed mutagenesis experiments. Overall, we propose a comprehensive model of Tx-xyl catalysis in terms of substrate and product dynamics by identifying the action of the thumb-loop motion during catalysis.
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Dates and versions

hal-02822653 , version 1 (06-06-2020)

Identifiers

  • HAL Id : hal-02822653 , version 1
  • PRODINRA : 173135

Cite

Gabriel Paës, Juan Cortés, Thierry Simeon, Michael O'Donohue, Vinh Tran. Thumb-loops up for catalysis: a structure/function investigation of a functional loop movement in a GH-11 xylanase. Biomass-derived Pentoses : from Biotechnology to Fine Chemistry 2010, Nov 2010, Reims, France. ⟨hal-02822653⟩
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