A Sequence Motif Enables Widespread Use of Noncanonical Redox Cofactors in Natural Enzymes

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Samer Saleh, Ning-Hsiang Hsu, Emma Luu, Vincent C. Martin, Hans Jefferson C. Ng, William B. Black, Shiding Zhang, Jin-Kwang Kim, Banumathi Sankaran, Andre H.T. Tran, Ryan L. Hayes, Justin B. Siegel
+2 more Feng Qiao, Han Li
DOI: 10.5281/zenodo.21229755
Cited by: 1

Abstract

This repository contains molecular dynamics (MD) simulation data for the manuscript A Sequence Motif Enables Widespread Use of Noncanonical Redox Cofactors in Natural Enzymes published in Nature Chemical Biology. We performed MD simulations (250 ns per system) on BtALDH3 WT, mutant variants R289A, H290A, H290L, R293A, and R289A/H290A/R293A to pinpoint the effect of the RH/QxxR motif in stabilizing the catalytically important E333-G337 loop.

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
6 July 2026
Document type
Dataset