Machine Learning Classification Model for Functional Binding Modes of TEM-1 β-Lactamase.

ABSTRACT: TEM family of enzymes is one of the most commonly encountered β-lactamases groups with different catalytic capabilities against various antibiotics. Despite the studies investigating the catalytic mechanism of TEM β-lactamases, the binding modes of these enzymes against ligands in different functional catalytic states have been largely overlooked. But the binding modes may play a critical role in the function and even the evolution of these proteins. In this work, a newly developed machine learning analysis approach to the recognition of protein dynamics states was applied to compare the binding modes of TEM-1 β-lactamase with regard to penicillin in different catalytic states. While conventional analysis methods, including principal components analysis (PCA), could not differentiate TEM-1

SUBMITTER: Wang F 

PROVIDER: S-EPMC6629954 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature