title: Interaction of a Salmonella enteritidis O-antigen octasaccharide with the phage P22 tailspike protein by NMR spectroscopy and docking studies.
abstract: The tailspike protein P22 recognizes an octasaccharide derived from the O-antigen polysaccharide of Salmonella enteritidis in a shallow groove and molecular docking successfully identifies this binding region on the protein surface. Analysis by 2D (1)H,(1)H-T-ROESY and transferred NOESY NMR experiments indicate that the bound octasaccharide ligand has a conformation similar to that observed in solution. The results from a saturation transfer difference NMR experiment show that a large number of protons in the octasaccharide are in close contact with the protein as a result of binding. A comparison of the crystal structure of the complex and a molecular dynamics simulation of the octasaccharide with explicit water molecules suggest that only minor conformational changes are needed upon binding to the tailspike protein.
authors: Arrhenius Laboratory, Department of Organic Chemistry, Stockholm University, 106 91 Stockholm, Sweden.
authors: Jens
authors: J
authors: Landström
authors: Eva-Lisa
authors: EL
authors: Nordmark
authors: Robert
authors: R
authors: Eklund
authors: Andrej
authors: A
authors: Weintraub
authors: Robert
authors: R
authors: Seckler
authors: Göran
authors: G
authors: Widmalm
mesh_terms: D017100:Bacteriophage P22 / Q000737:chemistry / Q000378:metabolism*; D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D003198:Computer Simulation; D006026:Glycoside Hydrolases; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008969:Molecular Sequence Data; D019081:O Antigens / Q000737:chemistry / Q000378:metabolism*; D009844:Oligosaccharides / Q000737:chemistry / Q000378:metabolism*; D012477:Salmonella enteritidis / Q000737:chemistry / Q000378:metabolism*; D017376:Viral Tail Proteins / Q000737:chemistry / Q000378:metabolism*
chemical_list: D019081:O Antigens; D009844:Oligosaccharides; D017376:Viral Tail Proteins; D006026:Glycoside Hydrolases; C083268:tailspike protein, bacteriophage
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