title: Solution structures by NMR of a novel antifungal drug: Petriellin A.
abstract: Petriellin A is a novel cyclic depsipeptide antifungal compound consisting of nine l-configured residues, one d-phenyllactic acid (PhLac) and three unknown chiral centres: two N-methyl-threonines (MeThr1 & MeThr2) and one N-methyl-isoleucine (MeIle). NMR experiments including 2D ROESY, NOESY along with structural and energy calculations predicted that the unknown chiral centres were all l-configured, which was later verified chemically. Simulated annealing, dynamics calculations and minimisation processes showed Petriellin A to have a folded "C-shaped" structure.
authors.affiliation: Department of Chemistry, La Trobe University, VIC 3086, Australia. r.brownlee@latrobe.edu.au
authors.forename: Jason
authors.initials: J
authors.lastname: Dang
authors.forename: Luigi
authors.initials: L
authors.lastname: Aurelio
authors.forename: Andrew B
authors.initials: AB
authors.lastname: Hughes
authors.forename: Robert T C
authors.initials: RT
authors.lastname: Brownlee
mesh_terms: D000935:Antifungal Agents / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D019906:Nuclear Magnetic Resonance, Biomolecular; D010456:Peptides, Cyclic / Q000737:chemistry*; D012996:Solutions; D013816:Thermodynamics
chemical_list: D000935:Antifungal Agents; D010456:Peptides, Cyclic; D012996:Solutions; C522370:petriellin A