Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation

Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation

Abstract Despite the success of AlphaFold2 (AF2), it is unclear how AF2 models accommodate for ligand binding. Here, we start with a protein sequence from Acidimicrobiaceae TMED77 (T7RdhA) with potential for catalyzing the degradation of per- and polyfluoroalkyl substances (PFASs). AF2 models and ex...

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Bibliographic Details
Main Authors: Hao-Bo Guo, Vanessa A. Varaljay, Gary Kedziora, Kimberly Taylor, Sanaz Farajollahi, Nina Lombardo, Eric Harper, Chia Hung, Marie Gross, Alexander Perminov, Patrick Dennis, Nancy Kelley-Loughnane, Rajiv Berry
Format: Article
Language:English
Published: Nature Portfolio 2023-03-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-023-30310-x

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