Fig. 1: Molecular docking predicts a CLEAR DNA-binding region in ApoE4. | Communications Biology

Fig. 1: Molecular docking predicts a CLEAR DNA-binding region in ApoE4.

From: Rescue of ApoE4-related lysosomal autophagic failure in Alzheimer’s disease by targeted small molecules

Fig. 1

a The DNA-binding region of ApoE4, as defined by molecular modeling. b The predicted CLEAR-DNA binding pose is shown for ApoE4. c Amino acid residues in the region of ApoE4 that interacts with CLEAR DNA are highlighted in yellow. d Root Mean Square Deviation (RMSD) of the ApoE4 molecular structure was calculated from 300 ns molecular dynamic simulations, indicating relative conformational stability. e Number of internal hydrogen bonds (H-bonds) in ApoE4 protein calculated from 300 ns molecular-dynamic simulation trajectories.

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