Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase: 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 ...