title: An AMBER/DYANA/MOLMOL phosphorylated amino acid library set and incorporation into NMR structure calculations.
abstract: Protein structure determination using Nuclear Magnetic Resonance (NMR) requires the use of molecular dynamics programs that incorporate both NMR experimental and implicit atomic data. Atomic parameters for each amino acid type are encoded in libraries used by structure calculation programs such as DYANA and AMBER. However, only a few non-standard amino acid library sets are included in these programs or the molecular visualization program MOLMOL. Our laboratory is calculating the phosphorylated and non-phosphorylated states of peptides and proteins using NMR methods. To calculate chemically correct structures, we have extended the available molecular libraries for these programs to include the modified amino acids phosphoserine, phosphothreonine, and phosphotyrosine.
authors.affiliation: Department of Biology and Biochemistry, University of Houston, 404 HSC, Houston, TX 77204-5001, USA.
authors.forename: John W
authors.initials: JW
authors.lastname: Craft
authors.forename: Glen B
authors.initials: GB
authors.lastname: Legge
mesh_terms: D000595:Amino Acid Sequence; D000596:Amino Acids / Q000737:chemistry* / Q000235:genetics; D008433:Mathematics; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular; D019151:Peptide Library; D010766:Phosphorylation; D011506:Proteins / Q000737:chemistry
chemical_list: D000596:Amino Acids; D019151:Peptide Library; D011506:Proteins