title: Neutron crystallographic studies reveal hydrogen bond and water-mediated interactions between a carbohydrate-binding module and its bound carbohydrate ligand.
abstract: Carbohydrate-binding modules (CBMs) are key components of many carbohydrate-modifying enzymes. CBMs affect the activity of these enzymes by modulating bonding and catalysis. To further characterize and study CBM-ligand binding interactions, neutron crystallographic studies of an engineered family 4-type CBM in complex with a branched xyloglucan ligand were conducted. The first neutron crystal structure of a CBM-ligand complex reported here shows numerous atomic details of hydrogen bonding and water-mediated interactions and reveals the charged state of key binding cleft amino acid side chains.
authors.affiliation: European Spallation Source , S-221 00 Lund, Sweden.
authors.forename: S Zoë
authors.initials: SZ
authors.lastname: Fisher
authors.affiliation: Department of Immunotechnology, Lund University , Medicon Village, S-223 81 Lund, Sweden.
authors.forename: Laura
authors.initials: L
authors.lastname: von Schantz
authors.affiliation: SARomics Biostructures AB , Medicon Village, S-223 81 Lund, Sweden.
authors.forename: Maria
authors.initials: M
authors.lastname: Håkansson
authors.affiliation: SARomics Biostructures AB , Medicon Village, S-223 81 Lund, Sweden.|Department of Biochemistry and Structural Biology, Lund University , S-221 00 Lund, Sweden.
authors.forename: Derek T
authors.initials: DT
authors.lastname: Logan
authors.affiliation: Department of Immunotechnology, Lund University , Medicon Village, S-223 81 Lund, Sweden.
authors.forename: Mats
authors.initials: M
authors.lastname: Ohlin
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry / Q000378:metabolism; D001665:Binding Sites; D050260:Carbohydrate Metabolism; D002241:Carbohydrates / Q000737:chemistry*; D020134:Catalytic Domain; D018360:Crystallography, X-Ray; D043364:Endo-1,4-beta Xylanases / Q000737:chemistry* / Q000378:metabolism*; D004798:Enzymes / Q000737:chemistry / Q000378:metabolism; D005936:Glucans / Q000737:chemistry / Q000378:metabolism; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D009502:Neutrons; D011485:Protein Binding; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D011956:Receptors, Cell Surface / Q000737:chemistry / Q000378:metabolism; D045245:Rhodothermus / Q000201:enzymology; D014867:Water; D014990:Xylans / Q000737:chemistry / Q000378:metabolism
chemical_list: D001426:Bacterial Proteins; D002241:Carbohydrates; D004798:Enzymes; D005936:Glucans; D008024:Ligands; D011956:Receptors, Cell Surface; D014990:Xylans; C055213:saccharide-binding proteins; D014867:Water; C029353:xyloglucan; D043364:Endo-1,4-beta Xylanases