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• W2963984171 endingPage "4350" @default.
• W2963984171 startingPage "4344" @default.
• W2963984171 abstract "Uracil DNA glycosylase catalyzes the N-glycosidic bond cleavage of uracil, thereby initiating the base excision repair mechanism for this DNA lesion. Here we employ hybrid quantum mechanics/molecular mechanics calculations to investigate the exact mechanism of the nucleophile attack and the role of the conserved His148 residue. Our calculations suggest that the C1'-N1 bond dissociation proceeds by a migration of the electrophilic sugar in the direction of the water nucleophile, resulting in a planar, oxocarbenium-like transition state. The subsequent nucleophile addition and proton transfer to a nearby base occur without a barrier. We assign the role of a proton acceptor to His148 and elucidate why mutations of this residue curtail the enzymatic activity but do not fully suppress it." @default.
• W2963984171 created "2019-07-30" @default.
• W2963984171 creator A5015872488 @default.
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• W2963984171 date "2019-07-18" @default.
• W2963984171 modified "2023-10-17" @default.
• W2963984171 title "QM/MM Study of the Uracil DNA Glycosylase Reaction Mechanism: A Competition between Asp145 and His148" @default.
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• W2963984171 doi "https://doi.org/10.1021/acs.jctc.8b01305" @default.
• W2963984171 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31318548" @default.
• W2963984171 hasPublicationYear "2019" @default.
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