title: ATP as effector of inorganic pyrophosphatase of Escherichia coli. Identification of the binding site for ATP.
abstract: The interaction of Escherichia coli inorganic pyrophosphatase (E-PPase) with effector ATP has been studied. The E-PPase has been chemically modified with the dialdehyde derivative of ATP. It has been established that in the experiment only one molecule of effector ATP is bound to each subunit of the hexameric enzyme. Tryptic digestion of the adenylated protein followed by isolation of a modified peptide by HPLC and its mass-spectrometric identification has showed that it is an amino group of Lys146 that undergoes modification. Molecular docking of ATP to E-PPase indicates that the binding site for effector ATP is located in a cluster of positively charged amino acid residues proposed earlier on the basis of site-directed mutagenesis to participate in binding of effector pyrophosphate. Molecular docking also reveals several other amino acid residues probably involved in the interaction with effectors.
authors.affiliation: Chemical Faculty, Lomonosov Moscow State University, Moscow, 119992, Russia. rodina@belozersky.msu.ru
authors.forename: E V
authors.initials: EV
authors.lastname: Rodina
authors.forename: N N
authors.initials: NN
authors.lastname: Vorobyeva
authors.forename: S A
authors.initials: SA
authors.lastname: Kurilova
authors.forename: M S
authors.initials: MS
authors.lastname: Belenikin
authors.forename: N V
authors.initials: NV
authors.lastname: Fedorova
authors.forename: T I
authors.initials: TI
authors.lastname: Nazarova
mesh_terms: D000255:Adenosine Triphosphate / Q000737:chemistry / Q000378:metabolism*; D001665:Binding Sites; D011756:Diphosphates / Q000378:metabolism*; D004305:Dose-Response Relationship, Drug; D004926:Escherichia coli / Q000201:enzymology*; D043564:Inorganic Pyrophosphatase / Q000737:chemistry / Q000378:metabolism*; D017616:Magnesium Compounds / Q000378:metabolism*; D008958:Models, Molecular; D015394:Molecular Structure; D020836:Protein Structure, Quaternary; D017434:Protein Structure, Tertiary; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization; D013329:Structure-Activity Relationship
chemical_list: D011756:Diphosphates; D017616:Magnesium Compounds; D000255:Adenosine Triphosphate; C034732:magnesium pyrophosphate; D043564:Inorganic Pyrophosphatase