Basic importance: mechanistic molecular modeling of the ent -copalyl diphosphate synthase from Arabidopsis thaliana (AtCPS)
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.
Fields of Study & Subjects
Plant biochemistry and biosynthesis
Plant Gene Expression Analysis
Biochemical Acid Research Studies
Publication details
- Journal / source
- Organic & Biomolecular Chemistry
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 24
- Issue
- 5
- Pages
- 1055–1062
- Publication date
- 1 January 2026
- Language
- EN