Identification of Novel Inhibitors against Coactivator Associated Arginine Methyltransferase 1 Based on Virtual Screening and Biological Assays

Figure 3

Predicted binding mode of DC_C11 and DC_C66 with CARM1 from docking analysis. (a) Superimposition of the binding modes of the two compounds and substrate H3 peptide (PDB ID: 5DX0). The structure of CARM1 is displayed in vacuum electrostatics. H3 peptide is shown as gray sticks, DC_C11 is shown as magenta sticks, and DC_C66 is displayed as green sticks. (b) A close view of the interactions between DC_C66 and CARM1 in the binding pocket; the key residues are shown as sticks. (c) Schematic diagram showing putative interactions between CARM1 and DC_C66. Residues involved in the hydrophobic interactions are shown as starbursts, and hydrogen-bonding interactions are denoted by dotted green lines. (d) A close view of the interactions between DC_C11 and CARM1 in the binding pocket; the key residues are shown as sticks. (e) Schematic diagram showing putative interactions between CARM1 and DC_C11.

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