Inside Back Cover: The Reaction Coordinate of a Bacterial GH47 α‐Mannosidase: A Combined Quantum Mechanical and Structural Approach (Angew. Chem. Int. Ed. 44/2012)
Identifieur interne : 001514 ( Istex/Corpus ); précédent : 001513; suivant : 001515Inside Back Cover: The Reaction Coordinate of a Bacterial GH47 α‐Mannosidase: A Combined Quantum Mechanical and Structural Approach (Angew. Chem. Int. Ed. 44/2012)
Auteurs : Andrew J. Thompson ; Jerome Dabin ; Javier Iglesias-Fernández ; Albert Ardèvol ; Zoran Dinev ; Spencer J. Williams ; Omprakash Bande ; Aloysius Siriwardena ; Carl Moreland ; Ting-Chou Hu ; David K. Smith ; Harry J. Gilbert ; Carme Rovira ; Gideon J. DaviesSource :
- Angewandte Chemie International Edition [ 1433-7851 ] ; 2012-10-29.
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- KwdEn :
- Teeft :
Abstract
Mannosidases are glycoside hydrolases that face special stereoelectronic challenges in effecting the hydrolysis of the glycosidic bond. In their Communication on page 10997 ff., C. Rovira, G. J. Davies, and co‐workers use QM/MM calculations, supported by X‐ray structures of the enzyme with ligands mimicking the substrate, transition state, and product, to show that the free‐energy landscape of an isolated alpha‐mannoside is shaped on‐enzyme into a single conformational itinerary along the reaction coordinate.
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DOI: 10.1002/anie.201207917
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<affiliation><mods:affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation>
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<sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">Inside Back Cover: The Reaction Coordinate of a Bacterial GH47 α‐Mannosidase: A Combined Quantum Mechanical and Structural Approach (Angew. Chem. Int. Ed. 44/2012)</title>
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<author><name sortKey="Iglesias Ernandez, Javier" sort="Iglesias Ernandez, Javier" uniqKey="Iglesias Ernandez J" first="Javier" last="Iglesias-Fernández">Javier Iglesias-Fernández</name>
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<affiliation><mods:affiliation>Present address: Department of Chemistry and Applied, Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH‐6900 Lugano (Switzerland)</mods:affiliation>
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<author><name sortKey="Hu, Ting Hou" sort="Hu, Ting Hou" uniqKey="Hu T" first="Ting-Chou" last="Hu">Ting-Chou Hu</name>
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<author><name sortKey="Smith, David K" sort="Smith, David K" uniqKey="Smith D" first="David K." last="Smith">David K. Smith</name>
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<author><name sortKey="Rovira, Carme" sort="Rovira, Carme" uniqKey="Rovira C" first="Carme" last="Rovira">Carme Rovira</name>
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<affiliation><mods:affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</mods:affiliation>
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<affiliation><mods:affiliation>Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluís Companys 23, 08020 Barcelona (Spain)</mods:affiliation>
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<affiliation><mods:affiliation>E-mail: crovira@pcb.ub.es</mods:affiliation>
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<affiliation><mods:affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation>
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<affiliation><mods:affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</mods:affiliation>
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<term>Glycosidic bond</term>
<term>Hydrolases</term>
<term>Ligand</term>
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<front><div type="abstract" xml:lang="en">Mannosidases are glycoside hydrolases that face special stereoelectronic challenges in effecting the hydrolysis of the glycosidic bond. In their Communication on page 10997 ff., C. Rovira, G. J. Davies, and co‐workers use QM/MM calculations, supported by X‐ray structures of the enzyme with ligands mimicking the substrate, transition state, and product, to show that the free‐energy landscape of an isolated alpha‐mannoside is shaped on‐enzyme into a single conformational itinerary along the reaction coordinate.</div>
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C. Rovira, G. J. Davies, and co‐workers use QM/MM calculations, supported by X‐ray structures of the enzyme with ligands mimicking the substrate, transition state, and product, to show that the free‐energy landscape of an isolated alpha‐mannoside is shaped on‐enzyme into a single conformational itinerary along the reaction coordinate.<blockFixed type="graphic"><mediaResourceGroup><mediaResource alt="image" eRights="yes" copyright="WILEY-VCH" href="urn:x-wiley:14337851:media:ANIE201207917:content"></mediaResource>
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<name type="personal"><namePart type="given">Andrew J.</namePart>
<namePart type="family">Thompson</namePart>
<affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation>
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<name type="personal"><namePart type="termsOfAddress">Dr.</namePart>
<namePart type="given">Jerome</namePart>
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<name type="personal"><namePart type="given">Javier</namePart>
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<affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</affiliation>
<affiliation>Present address: Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)</affiliation>
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<namePart type="given">Albert</namePart>
<namePart type="family">Ardèvol</namePart>
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<affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</affiliation>
<affiliation>Present address: Department of Chemistry and Applied, Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH‐6900 Lugano (Switzerland)</affiliation>
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<name type="personal"><namePart type="termsOfAddress">Assoc. Prof.</namePart>
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<namePart type="family">Williams</namePart>
<affiliation>School of Chemistry and Bio21 Molecular Science and Biotechnology Institute, University of Melbourne, Parkville (Australia)</affiliation>
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<name type="personal"><namePart type="termsOfAddress">Dr.</namePart>
<namePart type="given">Omprakash</namePart>
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<affiliation>Université de Picardie Jules Vernes, Laboratoire des Glucides (CNRS‐FRE 3617), 33, Rue Saint Leu, 80039 Amiens (France)</affiliation>
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<namePart type="family">Siriwardena</namePart>
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<name type="personal"><namePart type="given">Carl</namePart>
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<name type="personal"><namePart type="termsOfAddress">Dr.</namePart>
<namePart type="given">Ting‐Chou</namePart>
<namePart type="family">Hu</namePart>
<affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation>
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<name type="personal"><namePart type="given">David K.</namePart>
<namePart type="family">Smith</namePart>
<affiliation>Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation>
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<name type="personal"><namePart type="termsOfAddress">Prof.</namePart>
<namePart type="given">Harry J.</namePart>
<namePart type="family">Gilbert</namePart>
<affiliation>Institute for Cell and Molecular Biosciences, The Medical School, Newcastle University, Framlington Place, Newcastle upon Tyne, NE2 4HH (UK)</affiliation>
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<name type="personal"><namePart type="termsOfAddress">Prof.</namePart>
<namePart type="given">Carme</namePart>
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<affiliation>Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)</affiliation>
<affiliation>Institut de Química Teòrica i Computacional (IQTCUB) (Spain)</affiliation>
<affiliation>Present address: Departament de Química Orgànica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona (Spain)</affiliation>
<affiliation>Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluís Companys 23, 08020 Barcelona (Spain)</affiliation>
<affiliation>E-mail: crovira@pcb.ub.es</affiliation>
<affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation>
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<affiliation>E-mail: gideon.davies@york.ac.uk</affiliation>
<affiliation>Carme Rovira, Computer Simulation & Modeling Laboratory, Parc Científic de Barcelona, Baldiri Reixac 4, 08028 Barcelona (Spain)Gideon J. Davies, Department of Chemistry, University of York, Heslington, York, YO10 5DD (UK)</affiliation>
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<abstract type="graphical" lang="en">Mannosidases are glycoside hydrolases that face special stereoelectronic challenges in effecting the hydrolysis of the glycosidic bond. In their Communication on page 10997 ff., C. Rovira, G. J. Davies, and co‐workers use QM/MM calculations, supported by X‐ray structures of the enzyme with ligands mimicking the substrate, transition state, and product, to show that the free‐energy landscape of an isolated alpha‐mannoside is shaped on‐enzyme into a single conformational itinerary along the reaction coordinate.</abstract>
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<topic>computational chemistry</topic>
<topic>conformation analysis</topic>
<topic>enzyme mechanisms</topic>
<topic>glycosidase inhibitor</topic>
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