A Sequence Motif Enables Use of Non-Canonical Redox Cofactors in Natural Enzymes
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This repository contains molecular dynamics (MD) simulation data for the manuscript A Sequence Motif Enables Use of Non-Canonical 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.
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Zenodo创建时间：
2026-07-07
