ArticleThe journal of physical chemistry. B2020
Extreme Catalytic Power of Ketosteroid Isomerase Related to the Reversal of Proton Dislocations in Hydrogen-Bond Network.
Article in The journal of physical chemistry. B, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 13 citations in OpenAlex.
- Catalytic Promiscuity and Cascade Reaction Mechanism of Ketosteroid Isomerases for Addition Reactions of Cyclic Enones.Nature communications · 2026Article
- Interaction energy decomposition methods: comparison and application to covalent interaction assessment.Journal of molecular modeling · 2026Article
- Noncanonical Amino Acids in Biocatalysis.Chemical reviews · 2024Review
- Sources and control of impurity during one-pot enzymatic production of dehydroepiandrosterone.Applied microbiology and biotechnology · 2024Article
- Catalytic Fields as a Tool to Analyze Enzyme Reaction Mechanism Variants and Reaction Steps.The journal of physical chemistry. B · 2021Article
- Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields.Journal of chemical theory and computation · 2020Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Dynamic electrostatic catalytic field (DECF) vectors derived from transition state and reactant wavefunctions for the two-step reaction occurring within ketosteroid isomerase (KSI) have been calculated using MP2/aug-cc-pVTZ and lower theory levels to determine the magnitude of the catalytic effect and the optimal directions of proton transfers in the KSI hydrogen-bond network. The most surprising and meaningful finding is that the KSI catalytic activity is enhanced by proton dislocations proceeding in opposite directions for each of the two consecutive reaction steps in the same hydrogen network. Such a mechanism allows an ultrafast switching of the catalytic proton wire environment, possibly related to the exceptionally high KSI catalytic power.
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