Hydrogen atom transfer in ribonucleotide reductase (RNR)

Article Abstract:

Research was conducted to examine the mechanism for radical transfer between the tyrosyl radical, Tyr122, and the cysteine, Cys439. The communication between Tyr122 and Cys439 in rionucleotide reductase was investigated using quantum chemical models at the density functional theory-B3LYP level. Results based on the quantum chemical model calculations reveal that a radical transfer between Cys439 at the substrate site and Tyr122 in R2 is energetically feasible through a sequence of hydrogen atom transfer steps.

Cysteine

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Very stable ribonucleotide substrate radical relevant for class I ribonucleotide reductase

Article Abstract:

The radical E441Q mutant of ribonucleotide reductase, a new substrate radical that was discovered on the minute time scale, the nature of which is studied using density functional calculations is reported. The findings reveal that a very stable substrate radical was observed, which lies outside the normal substrate pathway, and is so stable that its creation has to be avoided by the enzyme, or the substrate reactions would be slowed by several orders of magnitude.

Usage, Chemistry, Physical and theoretical, Physical chemistry, Density functionals, Density functional theory, Chemical properties

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The substrates reaction mechanism of class III anaerobic ribonucleotide reductase

Article Abstract:

The study uses quantum chemical methods to probe the energetic of feasible reaction mechanisms for the class III ribonucleotide reductase (RNRs). The mechanisms are based on the known requirements for formate and the production of carbon dioxide in the reaction.

Industrial Gas Manufacturing, Industrial gases, Carbon Dioxide, Observations, Quantum chemistry

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