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- W2987768669 abstract "Experimental assessment of catalytic reaction mechanisms and profiles of radical enzymes can be severely challenging due to the reactive nature of the intermediates and sensitivity of cofactors such as iron–sulfur clusters. Here, we present an enzyme-directed computational methodology for the assessment of thermodynamic reaction profiles and screening for radical stabilization energies (RSEs) for the assessment of catalytic turnovers in radical enzymes. We have applied this new screening method to the radical S-adenosylmethione enzyme 7-carboxy-7-deazaguanine synthase (QueE), following a detailed molecular dynamics (MD) analysis that clarifies the role of both specific enzyme residues and bound Mg2+, Ca2+, or Na+. The MD simulations provided the basis for a statistical approach to sample different conformational outcomes. RSE calculation at the M06-2X/6-31+G* level of theory provided the most computationally cost-effective assessment of enzyme-based energies, facilitated by an initial triage using semiempirical methods. The impact of intermolecular interactions on RSE was clearly established, and application to the assessment of potential alternative substrates (focusing on radical clock type rearrangements) proposes a selection of carbon-substituted analogues that would react to afford cyclopropylcarbinyl radical intermediates as candidates for catalytic turnover by QueE." @default.
- W2987768669 created "2019-11-22" @default.
- W2987768669 creator A5011866867 @default.
- W2987768669 creator A5048700940 @default.
- W2987768669 creator A5053983913 @default.
- W2987768669 creator A5080787252 @default.
- W2987768669 date "2019-11-15" @default.
- W2987768669 modified "2023-10-18" @default.
- W2987768669 title "Radical Stabilization Energies for Enzyme Engineering: Tackling the Substrate Scope of the Radical Enzyme QueE" @default.
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- W2987768669 doi "https://doi.org/10.1021/acs.jcim.9b00017" @default.
- W2987768669 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31730347" @default.
- W2987768669 hasPublicationYear "2019" @default.
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