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

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作者： Hao-Bo,Guo ^[1] ; Vanessa A,Varaljay ^[2] ; Gary,Kedziora ^[3] ; Kimberly,Taylor ^[1] ; Sanaz,Farajollahi ^[1] ; Nina,Lombardo ^[1] ; Eric,Harper ^[2] ; Chia,Hung ^[2] ; Marie,Gross ^[4] ; Alexander,Perminov ^[5] ; Patrick,Dennis ^[2] ; Nancy,Kelley-Loughnane ^[6] ; Rajiv,Berry ^[7]

作者单位： Material and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Dayton, OH, 45433, USA.;UES Inc., Dayton, OH, 45432, USA. ^[1] Material and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Dayton, OH, 45433, USA. ^[2] GDIT Inc., Wright-Patterson Air Force Base, Dayton, OH, 45433, USA. ^[3] Material and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Dayton, OH, 45433, USA.;University of Dayton, Dayton, OH, 45469, USA. ^[4] Material and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Dayton, OH, 45433, USA.;Miami University, Oxford, OH, 45056, USA. ^[5] Material and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Dayton, OH, 45433, USA. nancy.kelley-loughnane.1@us.af.mil. ^[6] Material and Manufacturing Directorate, Air Force Research Laboratory, Wright-Patterson Air Force Base, Dayton, OH, 45433, USA. rajiv.berry@us.af.mil. ^[7]

主题词配体(Ligands);呋喃基糖酰胺(Furylfuramide);铁硫蛋白质类(Iron-Sulfur Proteins);维生素B12(Vitamin B 12);氟碳化合物(Fluorocarbons)

DOI 10.1038/s41598-023-30310-x

PMID 36906658

发布时间 2024-09-14

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