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• W2015725121 abstract "Hydrogen-bonding interactions often make substantial contributions to the specificity of protein−nucleic acid complexes. Using a geometric modeling approach, we previously identified 28 possible doubly hydrogen-bonded interactions to the four unpaired RNA bases. Here we present interaction energies of these models, calculated by ab initio quantum chemical methods, and describe a correlation between the computed energies and observed frequencies of the interactions. In general, interactions with charged side chains show the most favorable energies. An Asp/Glu−G interaction may be especially favorable for recognition of unpaired guanines in RNAs. Asn and Ser/Thr/Tyr side chains are calculated to make iso-energetic interactions to the Hoogsteen face of adenine, but Asn−A interactions are much more common with DNA than RNA, and Ser/Thr/Tyr−A interactions are more common with RNA than DNA. Examination of the known interactions suggests that Ser/Thr/Tyr may be accommodated in a wider variety of protein contexts at RNA−protein interfaces. With these calculated intrinsic affinities, it should be possible to better assess the contributions of bidentate hydrogen-bonding interactions to RNA- and DNA-binding specificity." @default.
• W2015725121 created "2016-06-24" @default.
• W2015725121 creator A5074098242 @default.
• W2015725121 creator A5083026456 @default.
• W2015725121 date "2003-12-20" @default.
• W2015725121 modified "2023-09-23" @default.
• W2015725121 title "Ab Initio Interaction Energies of Hydrogen-Bonded Amino Acid Side Chain−Nucleic Acid Base Interactions" @default.
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• W2015725121 doi "https://doi.org/10.1021/ja037264g" @default.
• W2015725121 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/14719918" @default.
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