title: Adaptability of restrained molecular dynamics for tertiary structure prediction: application to Crotalus atrox venom phospholipase A2.
abstract: In order to assess the adaptability and/or applicability of the restrained molecular dynamics (RMD) simulation for building a possible tertiary structure of a protein from the X-ray crystal structure of a family reference protein, the tertiary structure prediction of Crotalus atrox venom phospholipase A2 (PLA2) was attempted based on the X-ray crystal structure of bovine pancreatic PLA2. For the formation of secondary and tertiary structures from the fully extended starting structure, the RMD simulation with interatomic distance restraints and torsion angle restraints, which were derived from homologous amino acid sequence regions in the reference protein, was carried out until the molecular system was fully equilibrated. The predicted tertiary structure of C. atrox venom PLA2 was compared with its X-ray crystal structure, and furthermore the utility of this method was discussed by reference to the similar tertiary structure prediction of beta-trypsin from the X-ray crystal structure of an elastase.
authors.affiliation: Research Center, Taisho Pharmaceutical Co. Ltd, Saitama, Japan.
authors.forename: T
authors.initials: T
authors.lastname: Fujiyoshi-Yoneda
authors.forename: S
authors.initials: S
authors.lastname: Yoneda
authors.forename: K
authors.initials: K
authors.lastname: Kitamura
authors.forename: T
authors.initials: T
authors.lastname: Amisaki
authors.forename: K
authors.initials: K
authors.lastname: Ikeda
authors.forename: M
authors.initials: M
authors.lastname: Inoue
authors.forename: T
authors.initials: T
authors.lastname: Ishida
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D002417:Cattle; D003198:Computer Simulation; D003435:Crotalid Venoms / Q000032:analysis*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D010179:Pancreas / Q000201:enzymology; D010196:Pancreatic Elastase / Q000235:genetics; D010741:Phospholipases A / Q000737:chemistry* / Q000235:genetics; D054467:Phospholipases A2; D011487:Protein Conformation; D016415:Sequence Alignment; D012689:Sequence Homology, Nucleic Acid; D013552:Swine; D014357:Trypsin / Q000235:genetics; D014961:X-Ray Diffraction
chemical_list: D003435:Crotalid Venoms; D010741:Phospholipases A; D054467:Phospholipases A2; D010196:Pancreatic Elastase; D014357:Trypsin