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Crystal structure of thebaine 6-O-demethylase from the morphine biosynthesis pathway.
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On how the binding cavity of AsqJ dioxygenase controls the desaturation reaction regioselectivity: a QM/MM study
TLDR
Results are reported that complement the experimental findings and suggest that HAT at the C10 position is the preferred reaction due to favourable interactions between the substrate and the binding cavity that compensate for the relatively high intrinsic barrier associated with the process.
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DFT study of the mechanism of manganese quercetin 2,3-dioxygenase: quest for origins of enzyme unique nitroxygenase activity and regioselectivity
TLDR
Analysis of reaction energy profiles suggests that the regiospecificity of the reaction is an inherent property of the reactants, whereas the unique reactivity of Mn-QDO, as opposed to Co- or Fe-Q DO that do not catalyze nitroxygenation, stems from weak HNO binding and lack of strong preference for coordination of HNO through the nitrogen atom.
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The concentrations of nitrates and nitrites in food products and environment and the occurrence of acute toxic methemoglobinemias.
TLDR
The study intended to evaluate the concentration of nitrates and nitrites in some food products and samples of potable water collected in Kraków region and compile these results with frequency of recognised toxic methemoglobinemia cases and found that food samples and tap water samples presented a low concentration of these substances.
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Regioselectivity of hyoscyamine 6β-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations.
TLDR
Detailed information on substrate binding was obtained that provided insights into the onset of the enzymatic process and the role of two prominent residues was revealed - Glu-116 that interacts with the tertiary amine located on the hyoscyamine tropane moiety and Tyr-326 that forms CH-π hydrogen bonds with the hyo phenyl ring.
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CAS
  • Z. Wojdyla
  • ioChem-BD Computational Chemistry Datasets
  • 2 November 2020
: In spite of the existence of three methods (provisions, contingent liabilities and insurance), the risk in the financial statements is characterized by a sequential analysis of the probability of…
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Enzyme multifunctionality via control of substrate positioning within the catalytic cycle - a QM/MM study for clavaminic acid synthase.
TLDR
CAS versatility and selectivity depends on the binding cavity, which interplays differently with substrate for each reaction, and a differential effect originates from two aspartate residues, which strongly interact with the guanidine group of the hydroxylation substrate and stabilise orientation of the molecule.
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Properties of the reactants and their interactions within and with the enzyme binding cavity determine reaction selectivities. The case of Fe(II)/2-oxoglutarate dependent enzymes.
TLDR
This review presents and discusses the factors contributing to the observed (regio)selectivities of ODDs and line out the properties of the reactants which promote reaction outcomes other than the "default" hydroxylation.
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[Basic dictionary of terms used as street slang by narcotic addicts].
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Control of hydroxylation regioselectivity by hyoscyamine 6β-hydroxylase as revealed by crystallographic and QM/MM studies
Hyoscyamine 6β-hydroxylase (H6H) is a bifunctional 2-oxoglutarate/Fe(II)-dependent dioxygenase that catalyzes the two final steps in the biosynthesis of scopolamine [1], that is a regioselective…
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