1. [Analysis of functionalized arene degradation pathways in model water-organic media].
- Author
-
Lebedev AS and Orlov VIu
- Subjects
- Bacterial Proteins metabolism, Dioxygenases metabolism, Iron chemistry, Quantum Theory, Substrate Specificity, Thermodynamics, Water, Benzoic Acid chemistry, Catechols chemistry, Hydroxybenzoates chemistry, Pseudomonas aeruginosa enzymology, Pseudomonas putida enzymology, Rhodococcus enzymology
- 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.
- Published
- 2014
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