This repository contains the scripts, data, and documentation necessary for building and validating the HMM profile for Diels-Alderase Spirotetronate cyclase enzymes.
Diels-Alderase spirotetronate cyclases catalyze [4+2] cycloaddition reactions in natural product biosynthesis. Many spirotetronate compounds exhibit potent bioactivities, including acting as antimicrobial, antiviral and/or anticancer agents.
In leave-one-out validation, the lowest scoring hit was 59.4. However, there is a false positive within the MIBiG database scoring 64.3. Due to this, a cutoff of 68 was chosen as a compromise.
The data for this project is curated from:
Interrogation of an Enzyme Library Reveals the Catalytic Plasticity of Naturally Evolved [4+2] Cyclases
ChemBioChem, 2023
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