Fig. 4: Molecular dynamics simulations of wild-type and fluorinated KDM5A PHD3 fingers with H3K4me3. | Communications Chemistry

Fig. 4: Molecular dynamics simulations of wild-type and fluorinated KDM5A PHD3 fingers with H3K4me3.

From: Mechanism of biomolecular recognition of trimethyllysine by the fluorinated aromatic cage of KDM5A PHD3 finger

Fig. 4

a The active site at time 0 ns (light blue) overlaid with the structure observed at the end of the simulation at time 100 ns (H3K4me3, orange; Trp18, blue; Trp28, red) for each system. b Histograms of the distance between the H3K4me3 ammonium cation and each aromatic side chain in the Trp18-Trp28 cages. c Average ΔEele values of the ammonium cation of H3K4me3 to each aromatic side chain in the Trp18-Trp28 cages.

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