WaterLOGSY NMR experiments in conjunction with molecular-dynamics simulations identify immobilized water molecules that bridge peptide mimic MDWNMHAA to anticarbohydrate antibody SYA/J6

Chemistry - A European Journal

Volumn 17, Issue 41, 2011, Pages 11438-11445

  Szczepina, Monica G ^a   Bleile, Dustin W ^b   Müllegger, Johannes ^b   Lewis, Andrew R ^a   Pinto, B Mario ^a  

^a SIMON FRASER UNIVERSITY   (Canada)

^b Zymeworks Inc   (Canada)

Author keywords

antibodies; carbohydrates; molecular dynamics; NMR spectroscopy; peptide carbohydrate interactions; Shigella flexneri Y

Indexed keywords

ACTIVE SITE; ANTI-CARBOHYDRATE ANTIBODIES; BOUND WATER MOLECULES; COMPUTATIONAL PROTOCOLS; CRYSTALLOGRAPHIC DATA; MOLECULAR DYNAMICS SIMULATIONS; PEPTIDE MIMICS; SATURATION-TRANSFER DIFFERENCES; SHIGELLA FLEXNERI; WATER LIGANDS; WATER MOLECULE;

ANTIBODIES; CARBOHYDRATES; DYNAMICS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PEPTIDES; X RAY CRYSTALLOGRAPHY;

MOLECULES;

ANTIBODY; BACTERIAL POLYSACCHARIDE; CARBOHYDRATE; LIGAND; MONOCLONAL ANTIBODY; PEPTIDE; WATER;

ARTICLE; CARBOHYDRATE ANALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; IMMUNOLOGY; METABOLISM; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEIN BINDING; SHIGELLA FLEXNERI; X RAY CRYSTALLOGRAPHY;

ANTIBODIES; ANTIBODIES, MONOCLONAL; CARBOHYDRATE SEQUENCE; CARBOHYDRATES; CRYSTALLOGRAPHY, X-RAY; LIGANDS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PEPTIDES; POLYSACCHARIDES, BACTERIAL; PROTEIN BINDING; SHIGELLA FLEXNERI; WATER;

EID: 80053183278     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201101464     Document Type: Article

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