title: Conformation of the cecropin-melittin hybrid, cecropin A(1-8)-melittin (1-18) antibacterial Peptide.
abstract: Cecropin A (1-8)-Melittin (1-18) is a synthetic cecropin A-melittin hybrid peptide with leishmanicidal activity. The primary sequence of the peptide is as follows: KWKLPKKIGIGAVLKVLTTGLPALIS-NH2. 1H and 13C 2D NMR techniques were used to deduce the conformational parameters of chemical shift, 3JNHalpha coupling constants, temperature coefficients of NH chemical shifts and the pattern of intra and inter-residue nOe's. NMR studies were carried out in water (pH 6.0) and hexafluoroacetone (HFA). The peptide was found in a beta-pleated structure in water, and in HFA it adopts a right-handed alpha-helix conformation. Solution structures generated using restrained molecular dynamics simulations were refined by Mardigras to R factors ranging from 0.5 to 0.6.
authors.affiliation: Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Mumbai 400 098, India.
authors.forename: Savita
authors.initials: S
authors.lastname: Tauro
authors.forename: Evans
authors.initials: E
authors.lastname: Coutinho
authors.forename: Sudha
authors.initials: S
authors.lastname: Srivastava
mesh_terms: D000096:Acetone / Q000031:analogs & derivatives* / Q000737:chemistry; D000595:Amino Acid Sequence; D000900:Anti-Bacterial Agents / Q000138:chemical synthesis / Q000737:chemistry*; D023181:Antimicrobial Cationic Peptides / Q000138:chemical synthesis / Q000737:chemistry*; D005466:Fluorocarbons / Q000737:chemistry; D006860:Hydrogen Bonding; D006863:Hydrogen-Ion Concentration; D009682:Magnetic Resonance Spectroscopy; D008555:Melitten / Q000138:chemical synthesis / Q000737:chemistry*; D008969:Molecular Sequence Data; D015394:Molecular Structure; D017433:Protein Structure, Secondary; D014867:Water / Q000737:chemistry; D006845:Hydrocarbons, Fluorinated
chemical_list: D000096:Acetone; D000900:Anti-Bacterial Agents; D023181:Antimicrobial Cationic Peptides; D005466:Fluorocarbons; D008555:Melitten; D014867:Water; C031161:cecropin A; C017366:hexafluoroacetone; D006845:Hydrocarbons, Fluorinated