A novel fold for acyltransferase-3 (AT3) proteins provides a framework for transmembrane acyl-group transfer

In this study, evolutionary co-variance analysis was used to build an <em>in silico </em>model for the structure of the bacterial O-antigen modifying acetyltransferase protein, OafB. This model was subjected to molecular dynamics simulations to assess its stability, dynamics, and interactions with the putative acetyl donor substrate, acetyl coenzyme-A, and O-antigen acceptor substrate. Files deposited here are the trajectories (without water, every 10th frame) and run input files from the molecular dynamics simulations presented in this work. 

Preprint: https://www.biorxiv.org/content/10.1101/2022.06.30.498268

External deposit with Zenodo