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• W2053523044 endingPage "1556" @default.
• W2053523044 startingPage "1550" @default.
• W2053523044 abstract "The 28 kDa ε subunit of Escherichia coli DNA polymerase III is the exonucleotidic proofreader responsible for editing polymerase insertion errors. Here, we study the mechanism by which ε carries out the exonuclease activity. We performed quantum mechanics/molecular mechanics calculations on the N-terminal domain containing the exonuclease activity. Both the free-ε and a complex ε bound to a θ homologue (HOT) were studied. For the ε-HOT complex Mg2+ or Mn2+ were investigated as the essential divalent metal cofactors, while only Mg2+ was used for free-ε. In all calculations a water molecule bound to the catalytic metal acts as the nucleophile for hydrolysis of the phosphate bond. Initially, a direct proton transfer to H162 is observed. Subsequently, the nucleophilic attack takes place followed by a second proton transfer to E14. Our results show that the reaction catalyzed with Mn2+ is faster than that with Mg2+, in agreement with experiment. In addition, the ε-HOT complex shows a slightly lower energy barrier compared to free-ε. In all cases the catalytic metal is observed to be pentacoordinated. Charge and frontier orbital analyses suggest that charge transfer may stabilize the pentacoordination. Energy decomposition analysis to study the contribution of each residue to catalysis suggests that there are several important residues. Among these, H98, D103, D129, and D146 have been implicated in catalysis by mutagenesis studies. Some of these residues were found to be structurally conserved on human TREX1, the exonuclease domains from E. coli DNA-Pol I, and the DNA polymerase of bacteriophage RB69." @default.
• W2053523044 created "2016-06-24" @default.
• W2053523044 creator A5002756514 @default.
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• W2053523044 creator A5059744456 @default.
• W2053523044 date "2009-01-02" @default.
• W2053523044 modified "2023-09-30" @default.
• W2053523044 title "Reaction Mechanism of the ε Subunit of <i>E. coli</i> DNA Polymerase III: Insights into Active Site Metal Coordination and Catalytically Significant Residues" @default.
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• W2053523044 doi "https://doi.org/10.1021/ja8082818" @default.
• W2053523044 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2652123" @default.
• W2053523044 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19119875" @default.
• W2053523044 hasPublicationYear "2009" @default.
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