ASMC: investigating the amino acid diversity of enzyme active sites.

ABSTRACT:

Motivation

The analysis of enzyme active sites is essential for understanding their activity in terms of catalyzed reaction and substrate specificity, providing insights for engineering to obtain targeted properties or modify the substrate scope. In 2010, a first version of the Active Site Modeling and Clustering (ASMC) workflow was published. ASMC predicts isofunctional clusters from enzyme families, based on structural modeling and clustering of active sites. Since then, structure- and sequence-based methods have developed considerably.

Results

We present here a redesign of the ASMC workflow. This new major version includes recent pocket prediction, structural alignment and clustering methods, as well as a refined amino acid distance matrix, thereby improving the relevance

SUBMITTER: Bailly T 

PROVIDER: S-EPMC12133276 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature