title: Temperature-, SDS-, and pH-induced conformational changes in protein disulfide oxidoreductase from the archaeon Pyrococcus furiosus: a dynamic simulation and fourier transform infrared spectroscopic study.
abstract: The effect of SDS, pD, and temperature on the structure and stability of the protein disulfide oxidoreductase from Pyrococcus furiosus (PfPDO) was investigated by molecular dynamic (MD) simulations and FT-IR spectroscopy. pD affects the thermostability of alpha-helices and beta-sheets differently, and 0.5% or higher SDS concentration influences the structure significantly. The experiments allowed us to detect a secondary structural reorganization at a definite temperature and pD which may correlate with a high ATPase activity of the protein. The MD simulations supported the infrared data and revealed the different behavior of the N and C terminal segments, as well as of the two active sites.
authors.affiliation: Istituto di Biostrutture e Bioimmagini, C.N.R., Napoli, Italy.
authors.forename: Emilia
authors.initials: E
authors.lastname: Pedone
authors.forename: Michele
authors.initials: M
authors.lastname: Saviano
authors.forename: Simonetta
authors.initials: S
authors.lastname: Bartolucci
authors.forename: Mosè
authors.initials: M
authors.lastname: Rossi
authors.forename: Alessio
authors.initials: A
authors.lastname: Ausili
authors.forename: Andrea
authors.initials: A
authors.lastname: Scirè
authors.forename: Enrico
authors.initials: E
authors.lastname: Bertoli
authors.forename: Fabio
authors.initials: F
authors.lastname: Tanfani
mesh_terms: D000251:Adenosine Triphosphatases / Q000737:chemistry; D000595:Amino Acid Sequence; D019843:Archaeal Proteins / Q000378:metabolism; D001665:Binding Sites; D003198:Computer Simulation; D004220:Disulfides; D006358:Hot Temperature; D006863:Hydrogen-Ion Concentration; D008958:Models, Molecular; D008968:Molecular Conformation; D008969:Molecular Sequence Data; D009247:NADH, NADPH Oxidoreductases / Q000737:chemistry*; D011487:Protein Conformation; D011489:Protein Denaturation; D017510:Protein Folding; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry; D020027:Pyrococcus furiosus / Q000201:enzymology / Q000378:metabolism*; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry*; D013053:Spectrophotometry; D017550:Spectroscopy, Fourier Transform Infrared; D013696:Temperature
chemical_list: D019843:Archaeal Proteins; D004220:Disulfides; D011506:Proteins; D012967:Sodium Dodecyl Sulfate; D009247:NADH, NADPH Oxidoreductases; C113416:protein disulfide oxidoreductase, P. furiosus; D000251:Adenosine Triphosphatases