title: [Analysis of functionalized arene degradation pathways in model water-organic media].
abstract: The degradation of functionalized arenes exposed to a mixed culture of chemoorganoaeroheterotrophic microorganisms has been shown to predominantly occur through oxidative intradiol decyclization of the aromatic ring. The spatial structure of the catalytic center of intradiol dioxygenase and its complexes with catechol and protocatechuic acid has been characterized using quantum chemical modeling procedures. The dependence of the total energy of the enzyme-substrate complex on the length of the bond between the iron atom and the hydroxyl group of the substrate (Fe-4-OH and Fe-1-OH) before and after the separation of water and a tyrosine residue (Tyr) from the catalytic center has been demonstrated for the first time.
authors.forename: A S
authors.initials: AS
authors.lastname: Lebedev
authors.forename: V Iu
authors.initials: VIu
authors.lastname: Orlov
mesh_terms: D001426:Bacterial Proteins / Q000378:metabolism; D019817:Benzoic Acid / Q000737:chemistry*; D002396:Catechols / Q000737:chemistry*; D049308:Dioxygenases / Q000378:metabolism; D062385:Hydroxybenzoates / Q000737:chemistry*; D007501:Iron / Q000737:chemistry; D011550:Pseudomonas aeruginosa / Q000201:enzymology*; D016958:Pseudomonas putida / Q000201:enzymology*; D011789:Quantum Theory; D012240:Rhodococcus / Q000201:enzymology*; D013379:Substrate Specificity; D013816:Thermodynamics; D014867:Water
chemical_list: D001426:Bacterial Proteins; D002396:Catechols; D062385:Hydroxybenzoates; D014867:Water; C009091:protocatechuic acid; D019817:Benzoic Acid; D007501:Iron; D049308:Dioxygenases; C034221:catechol