title: The 3D-structure of a natural inhibitor of cell adhesion molecule expression.
abstract: The three-dimensional structure of cyclopeptolide HUN-7293, a naturally-occurring inhibitor of cell adhesion molecule expression, has been determined from nuclear magnetic resonance data recorded in solution and from X-ray diffraction analysis of single crystals. The backbone conformation of HUN-7293 is characterized by two cis-peptide bonds in both the solution and crystalline state. Differences between the solution and crystal structure are visible for the orientation of some side chains and the strength of two transannular hydrogen bonds. Such structural information helps to provide insight into the molecular architecture of HUN-7293 on the atomic level and opens the way for structure-based modifications of this novel inhibitor of cell adhesion molecule expression.
authors.affiliation: Sandoz Pharma AG, Preclinical Research, Basle, Switzerland.
authors.forename: U
authors.initials: U
authors.lastname: Hommel
authors.forename: H P
authors.initials: HP
authors.lastname: Weber
authors.forename: L
authors.initials: L
authors.lastname: Oberer
authors.forename: H U
authors.initials: HU
authors.lastname: Naegeli
authors.forename: B
authors.initials: B
authors.lastname: Oberhauser
authors.forename: C A
authors.initials: CA
authors.lastname: Foster
mesh_terms: D000595:Amino Acid Sequence; D015815:Cell Adhesion Molecules / Q000187:drug effects*; D018360:Crystallography, X-Ray; D005656:Fungal Proteins / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D006860:Hydrogen Bonding; D066298:In Vitro Techniques; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D010456:Peptides, Cyclic / Q000737:chemistry* / Q000494:pharmacology*; D011487:Protein Conformation; D012996:Solutions
chemical_list: D015815:Cell Adhesion Molecules; D005656:Fungal Proteins; C097977:HUN 7293; D010456:Peptides, Cyclic; D012996:Solutions