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• W4223900047 endingPage "7214" @default.
• W4223900047 startingPage "7208" @default.
• W4223900047 abstract "Ribonucleotide reductase (RNR) catalyzes the reduction of ribonucleotides to deoxyribonucleotides and is critical for DNA synthesis and repair in all organisms. Its mechanism requires radical transfer along a ∼32 Å pathway through a series of proton-coupled electron transfer (PCET) steps. Previous simulations suggested that a glutamate residue (E623) mediates the PCET reaction between two stacked tyrosine residues (Y730 and Y731) through a proton relay mechanism. This work focuses on the adjacent PCET reaction between Y730 and a cysteine residue (C439). Quantum mechanical/molecular mechanical free energy simulations illustrate that when Y730 and Y731 are stacked, E623 stabilizes the radical on C439 through hydrogen bonding with the Y730 hydroxyl group. When Y731 is flipped away from Y730, a water molecule stabilizes the radical on C439 through hydrogen bonding with Y730 and lowers the free energy barrier for radical transfer from Y730 to C439 through electrostatic interactions with the transferring hydrogen but does not directly accept the proton. These simulations indicate that the conformational motions and electrostatic interactions of the tyrosines, cysteine, glutamate, and water strongly impact the thermodynamics and kinetics of these two coupled PCET reactions. Such insights are important for protein engineering efforts aimed at altering radical transfer in RNR." @default.
• W4223900047 created "2022-04-19" @default.
• W4223900047 creator A5041302371 @default.
• W4223900047 creator A5046579050 @default.
• W4223900047 creator A5052813092 @default.
• W4223900047 date "2022-04-15" @default.
• W4223900047 modified "2023-10-16" @default.
• W4223900047 title "Role of Water in Proton-Coupled Electron Transfer between Tyrosine and Cysteine in Ribonucleotide Reductase" @default.
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• W4223900047 doi "https://doi.org/10.1021/jacs.1c13455" @default.
• W4223900047 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35426309" @default.
• W4223900047 hasPublicationYear "2022" @default.
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