Molecular determinants of ligand specificity in family 11 carbohydrate binding modules: an NMR, X-ray crystallography and computational chemistry approach

The FEBS Journal
Aldino ViegasEurico J Cabrita

Abstract

The direct conversion of plant cell wall polysaccharides into soluble sugars is one of the most important reactions on earth, and is performed by certain microorganisms such as Clostridium thermocellum (Ct). These organisms produce extracellular multi-subunit complexes (i.e. cellulosomes) comprising a consortium of enzymes, which contain noncatalytic carbohydrate-binding modules (CBM) that increase the activity of the catalytic module. In the present study, we describe a combined approach by X-ray crystallography, NMR and computational chemistry that aimed to gain further insight into the binding mode of different carbohydrates (cellobiose, cellotetraose and cellohexaose) to the binding pocket of the family 11 CBM. The crystal structure of C. thermocellum CBM11 has been resolved to 1.98 A in the apo form. Since the structure with a bound substrate could not be obtained, computational studies with cellobiose, cellotetraose and cellohexaose were carried out to determine the molecular recognition of glucose polymers by CtCBM11. These studies revealed a specificity area at the CtCBM11 binding cleft, which is lined with several aspartate residues. In addition, a cluster of aromatic residues was found to be important for guiding and ...Continue Reading

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Citations

Nov 13, 2009·Applied Microbiology and Biotechnology·Daniel GuillénRomina Rodríguez-Sanoja
Jan 28, 2009·Acta Crystallographica. Section D, Biological Crystallography·Thomas Lütteke
Feb 21, 2009·The Journal of Neuroscience : the Official Journal of the Society for Neuroscience·Jan XuJianxin Bao
Jun 25, 2014·Expert Opinion on Therapeutic Patents·Natércia F BrásPedro A Fernandes
Aug 13, 2011·Journal of the American Chemical Society·Liu YangYong Zhang
Oct 30, 2013·Chemical Biology & Drug Design·João V RibeiroMaria J Ramos
Sep 7, 2016·Frontiers in Molecular Biosciences·Gabriele GiachinMontserrat Soler-López
Jul 12, 2008·Proteins·N M F S A CerqueiraM J Ramos
Aug 10, 2017·Interdisciplinary Sciences, Computational Life Sciences·Nuno M F S A CerqueiraMaria João Ramos

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