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• W3099366880 abstract "Nucleotide-processing enzymes are key players in biological processes. They often operate through high substrate specificity for catalysis. How such specificity is achieved is unclear. Here, we dealt with this question by investigating all-α dimeric deoxyuridine triphosphate nucleotidohydrolases (dUTPases). Typically, these dUTPases hydrolyze either dUTP or deoxyuridine diphosphate (dUDP) substrates. However, the dUTPase enzyme DR2231 from Deinococcus radiodurans selectively hydrolyzes dUTP only, and not dUDP. By means of extended classical molecular dynamics simulations and quantum chemical calculations, we show that DR2231 achieves this specificity for dUTP via second-shell basic residues that, together with the two catalytic magnesium ions, contribute to properly orienting the γ-phosphate of dUTP in a prereactive state. This allows a nucleophilic water to be correctly placed and activated in order to perform substrate hydrolysis. We show that this enzymatic mechanism is not viable when dUDP is bound to DR2231. Importantly, in several other dUTPases capable of hydrolyzing either dUTP or dUDP, we detected that active site second-shell basic residues are more in number, anchoring the β-phosphate of the nucleotide substrate too, in contrast to what is observed in DR2231. Thus, strategically located basic second-shell residues mediate precise reactant positioning at the catalytic site, determining substrate specificity in dUTPases and possibly in other structurally similar nucleotide-processing metalloenzymes." @default.
• W3099366880 created "2020-11-23" @default.
• W3099366880 creator A5000266480 @default.
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• W3099366880 creator A5060352933 @default.
• W3099366880 creator A5062592876 @default.
• W3099366880 date "2020-11-12" @default.
• W3099366880 modified "2023-10-11" @default.
• W3099366880 title "Functional Implications of Second-Shell Basic Residues for dUTPase DR2231 Enzymatic Specificity" @default.
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• W3099366880 doi "https://doi.org/10.1021/acscatal.0c04148" @default.
• W3099366880 hasPublicationYear "2020" @default.
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