title: Structure determination of a new protein from backbone-centered NMR data and NMR-assisted structure prediction.
abstract: Targeting of proteins for structure determination in structural genomic programs often includes the use of threading and fold recognition methods to exclude proteins belonging to well-populated fold families, but such methods can still fail to recognize preexisting folds. The authors illustrate here a method in which limited amounts of structural data are used to improve an initial homology search and the data are subsequently used to produce a structure by data-constrained refinement of an identified structural template. The data used are primarily NMR-based residual dipolar couplings, but they also include additional chemical shift and backbone-nuclear Overhauser effect data. Using this methodology, a backbone structure was efficiently produced for a 10 kDa protein (PF1455) from Pyrococcus furiosus. Its relationship to existing structures and its probable function are discussed.
authors.affiliation: Complex Carbohydrate Research Center, University of Georgia, Athens, Georgia 30602, USA.
authors.forename: K L
authors.initials: KL
authors.lastname: Mayer
authors.forename: Y
authors.initials: Y
authors.lastname: Qu
authors.forename: S
authors.initials: S
authors.lastname: Bansal
authors.forename: P D
authors.initials: PD
authors.lastname: LeBlond
authors.forename: F E
authors.initials: FE
authors.lastname: Jenney
authors.forename: P S
authors.initials: PS
authors.lastname: Brereton
authors.forename: M W W
authors.initials: MW
authors.lastname: Adams
authors.forename: Y
authors.initials: Y
authors.lastname: Xu
authors.forename: J H
authors.initials: JH
authors.lastname: Prestegard
mesh_terms: D019843:Archaeal Proteins / Q000737:chemistry*; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D020027:Pyrococcus furiosus / Q000737:chemistry; D040681:Structural Homology, Protein
chemical_list: D019843:Archaeal Proteins