title: The reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approach.
abstract: Mannosides in the southern hemisphere: Conformational analysis of enzymatic mannoside hydrolysis informs strategies for enzyme inhibition and inspires solutions to mannoside synthesis. Atomic resolution structures along the reaction coordinate of an inverting α-mannosidase show how the enzyme distorts the substrate and transition state. QM/MM calculations reveal how the free energy landscape of isolated α-D-mannose is molded on enzyme to only allow one conformationally accessible reaction coordinate.
authors.affiliation: Department of Chemistry, University of York, Heslington, York, YO10 5DD, UK.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Thompson
authors.forename: Jerome
authors.initials: J
authors.lastname: Dabin
authors.forename: Javier
authors.initials: J
authors.lastname: Iglesias-Fernández
authors.forename: Albert
authors.initials: A
authors.lastname: Ardèvol
authors.forename: Zoran
authors.initials: Z
authors.lastname: Dinev
authors.forename: Spencer J
authors.initials: SJ
authors.lastname: Williams
authors.forename: Omprakash
authors.initials: O
authors.lastname: Bande
authors.forename: Aloysius
authors.initials: A
authors.lastname: Siriwardena
authors.forename: Carl
authors.initials: C
authors.lastname: Moreland
authors.forename: Ting-Chou
authors.initials: TC
authors.lastname: Hu
authors.forename: David K
authors.initials: DK
authors.lastname: Smith
authors.forename: Harry J
authors.initials: HJ
authors.lastname: Gilbert
authors.forename: Carme
authors.initials: C
authors.lastname: Rovira
authors.forename: Gideon J
authors.initials: GJ
authors.lastname: Davies
mesh_terms: D055162:Biocatalysis; D016934:Caulobacter / Q000201:enzymology*; D011487:Protein Conformation; D011789:Quantum Theory; D043323:alpha-Mannosidase / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D043323:alpha-Mannosidase