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Issue 30, 2011
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High temperatures enhance cooperative motions between CBM and catalytic domains of a thermostable cellulase: mechanism insights from essential dynamics

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Abstract

Cellulases from thermophiles are capable of cleaving sugar chains from cellulose efficiently at high temperatures. The thermo-resistant Cel9A-68 cellulase possesses two important domains: CBM and a catalytic domain connected by a Pro/Ser/Thr rich linker. These domains act cooperatively to allow efficient catalysis. Despite exhaustive efforts to characterize cellulase binding and mechanism of action, a detailed description of the cellulose intrinsic flexibility is still lacking. From computational simulations we studied the temperature influence on the enzyme plasticity, prior to substrate binding. Interestingly, we observed an enhancement of collective motions at high temperatures. These motions are the most representative and describe an intrinsic hinge bending transition. A detailed analysis of these motions revealed an interdomain approximation where D459 and G460, located at the linker region, are the hinge residues. Therefore, we propose a new putative site for mutagenesis targeting the modulation of such conformational transition that may be crucial for activity.

Graphical abstract: High temperatures enhance cooperative motions between CBM and catalytic domains of a thermostable cellulase: mechanism insights from essential dynamics

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Publication details

The article was received on 29 Nov 2010, accepted on 09 Jun 2011 and first published on 29 Jun 2011


Article type: Paper
DOI: 10.1039/C0CP02697B
Citation: Phys. Chem. Chem. Phys., 2011,13, 13709-13720
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    High temperatures enhance cooperative motions between CBM and catalytic domains of a thermostable cellulase: mechanism insights from essential dynamics

    P. R. Batista, M. G. de Souza Costa, P. G. Pascutti, P. M. Bisch and W. de Souza, Phys. Chem. Chem. Phys., 2011, 13, 13709
    DOI: 10.1039/C0CP02697B

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