title: Molecular dynamics simulation of GTPase activity in polymers of the cell division protein FtsZ.
abstract: FtsZ, the prokaryotic ortholog of tubulin, assembles into polymers in the bacterial division ring. The interfaces between monomers contain a GTP molecule, but the relationship between polymerization and GTPase activity is not unequivocally proven. A set of short FtsZ polymers were modelled and the formation of active GTPase structures was monitored using molecular dynamics. Only the interfaces nearest the polymer ends exhibited an adequate geometry for GTP hydrolysis. Simulated conversion of interfaces from close-to-end to internal position and vice versa resulted in their spontaneous rearrangement between active and inactive conformations. This predicted behavior of FtsZ polymer ends was supported by in vitro experiments.
authors.affiliation: Centro de Biología Molecular Severo Ochoa (CSIC-UAM), Madrid, Spain.
authors.forename: Fernando
authors.initials: F
authors.lastname: Martín-García
authors.forename: Estefanía
authors.initials: E
authors.lastname: Salvarelli
authors.forename: Jesús Ignacio
authors.initials: JI
authors.lastname: Mendieta-Moreno
authors.forename: Miguel
authors.initials: M
authors.lastname: Vicente
authors.forename: Jesús
authors.initials: J
authors.lastname: Mingorance
authors.forename: Jesús
authors.initials: J
authors.lastname: Mendieta
authors.forename: Paulino
authors.initials: P
authors.lastname: Gómez-Puertas
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry* / Q000378:metabolism; D001704:Biopolymers / Q000737:chemistry / Q000378:metabolism; D002455:Cell Division; D003598:Cytoskeletal Proteins / Q000737:chemistry* / Q000378:metabolism; D004926:Escherichia coli / Q000378:metabolism; D020558:GTP Phosphohydrolases / Q000737:chemistry* / Q000378:metabolism; D006160:Guanosine Triphosphate / Q000378:metabolism; D006868:Hydrolysis; D056004:Molecular Dynamics Simulation
chemical_list: D001426:Bacterial Proteins; D001704:Biopolymers; D003598:Cytoskeletal Proteins; C071525:FtsZ protein, Bacteria; D006160:Guanosine Triphosphate; D020558:GTP Phosphohydrolases