title: Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP.
abstract: The structures and vibrational spectra of the reacting species upon guanosine triphosphate (GTP) hydrolysis to guanosine diphosphate and inorganic phosphate (Pi) trapped inside the protein complex Ras-GAP were analyzed following the results of QM/MM simulations. The frequencies of the phosphate vibrations referring to the reactants and to Pi were compared to those observed in the experimental FTIR studies. A good correlation between the theoretical and experimental vibrational data provides a strong support to the reaction mechanism of GTP hydrolysis by the Ras-GAP enzyme system revealed by the recent QM/MM modeling. Evolution of the vibrational bands associated with the inorganic phosphate Pi during the elementary stages of GTP hydrolysis is predicted.
authors.affiliation: Chemistry Department, M.V. Lomonosov Moscow State University, 1-3 Leninskie Gory, Moscow 119991, Russia.
authors.forename: Maria G
authors.initials: MG
authors.lastname: Khrenova
authors.affiliation: Chemistry Department, M.V. Lomonosov Moscow State University, 1-3 Leninskie Gory, Moscow 119991, Russia; N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosygin Street, Moscow 119334, Russia.
authors.forename: Bella L
authors.initials: BL
authors.lastname: Grigorenko
authors.affiliation: Chemistry Department, M.V. Lomonosov Moscow State University, 1-3 Leninskie Gory, Moscow 119991, Russia; N.M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosygin Street, Moscow 119334, Russia. Electronic address: anem@lcc.chem.msu.ru.
authors.forename: Alexander V
authors.initials: AV
authors.lastname: Nemukhin
mesh_terms: D006160:Guanosine Triphosphate / Q000737:chemistry / Q000378:metabolism*; D006801:Humans; D006868:Hydrolysis; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D020703:ras GTPase-Activating Proteins / Q000737:chemistry / Q000378:metabolism*
chemical_list: D020703:ras GTPase-Activating Proteins; D006160:Guanosine Triphosphate
keywords: GTP hydrolysis; QM/MM calculations; Reaction intermediates; Vibrational spectra