Work

Basic importance: mechanistic molecular modeling of the ent -copalyl diphosphate synthase from Arabidopsis thaliana (AtCPS)

Year: 2026

Type: article

Abstract: (AtCPS), representative of plant class II diterpene cyclases more generally, as displacement of its (conserved) catalytic base leads to such alternative product outcomes. Here we characterize the mechanistic basis for the profound effects of these disruptions in AtCPS using the TerDockin computational approach, combining quantum chemical electronic structure calculations and docking of the relevant carbocation intermediates, to provide insight into the underlying enzymatic structure-function relationships. Our predictions help identify important bases in the wild type and mutant systems of AtCPS, which include trapped water and the conjugate base of the catalytic acid that initiates terpene cyclization.

Source: Organic & Biomolecular Chemistry

DOI: 10.1039/d5ob01857a

Authors: Ian S. Torrence, Reuben J. Peters, Justin B. Siegel, Dean J. Tantillo

Institutions: University of California, Davis, Iowa State University

Language: English

Topic: Plant biochemistry and biosynthesis

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

Funders: National Science Foundation, National Institutes of Health, National Institute of General Medical Sciences

Awards: G6634718103, Understanding and manipulating biosynthetic mechanisms for formation of terpenes relevant to human health, G827547951