ArticleJournal of molecular modeling2021
The conversion of L-lysine into L-β-lysine: the role of 5'-deoxyadenosyl radical and water-a DFT study.
Article in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed, 6 citations in OpenAlex.
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2 authors at 2 institutions in 1 country.
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Abstract
In the current study, we deal with the crucial role of 5'-deoxyadenosyl radical and water in the mechanism of the conversion of L-lysine into L-β-lysine. The DFT (density functional theory)-B3LYP method coupled with 6-31G(d) basis set has been performed to investigate the optimized structures of transition states (TSs) and intermediates (IMs) of two processes in water: (i) the attack of 5'-deoxyadenosyl radical to complex PLP-L-lysine and (ii) hydrolysis to liberate L-β-lysine. Meanwhile, M062X/6-311++g(3df,2p) level of theory is applied to compute the relative Gibbs energy ΔG. Procedure (i) has undergone various steps but includes two main structural aziridinyl rings TS2 (ΔG = 4.1 kcal/mol) and TS3 (ΔG = 2.3 kcal/mol). In stage (ii), hydroxy group of water would help to break the bond between β-NH
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