title: Comparison of distance information in [TOAC(1) , Glu(OMe)(7, 18, 19) ] alamethicin F50/5 from paramagnetic relaxation enhancement measurements with data obtained from an X-ray diffraction-based model.
abstract: Peptaibol antibiotics are membrane-active linear peptides of fungal origin that are characterized by a high population of the C(α) -tetrasubstituted, strongly helicogenic, α-amino acid, α-aminoisobutyric acid, an N-terminal acetyl group, and a C-terminal 1,2-amino alcohol. Alamethicins (Alms), among the longest peptaibiotics, are a group of closely sequence-related peptides composed of 19 amino acid residues. [TOAC(1) , Glu(OMe)(7, 18, 19) ] Alm and [TOAC(16) , Glu(OMe)(7, 18, 19) ] Alm are synthetic, nitroxide free-radical labeled analogs of [Glu(OMe)(7, 18, 19) ] Alm F50/5. In this work, nitroxide to peptide NH proton distance information obtained from paramagnetic relaxation enhancement (PRE) studies on [TOAC(1) , Glu(OMe)(7, 18, 19) ] Alm is compared with distances derived from an X-ray diffraction-based model. The methodology for PRE determination, as well as the generation of the X-ray diffraction-based model three-dimensional structures, is discussed. The distances obtained from PRE measurements are in close agreement with the information derived from the X-ray diffraction-based model. This finding suggests that this type of information could be implemented as long-range distance restraints in NMR-based structure determination.
authors.affiliation: Molecular Design and Synthesis, Department of Chemistry, Katholieke Universiteit Leuven, 3001 Heverlee, Belgium.
authors.forename: Rani Alphonsa
authors.initials: RA
authors.lastname: Jose
authors.forename: Marta
authors.initials: M
authors.lastname: De Zotti
authors.forename: Cristina
authors.initials: C
authors.lastname: Peggion
authors.forename: Fernando
authors.initials: F
authors.lastname: Formaggio
authors.forename: Claudio
authors.initials: C
authors.lastname: Toniolo
authors.forename: Wim M
authors.initials: WM
authors.lastname: De Borggraeve
mesh_terms: D000408:Alamethicin / Q000031:analogs & derivatives* / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D014961:X-Ray Diffraction / Q000379:methods*
chemical_list: D000408:Alamethicin