Figure 1 | Scientific Reports

Figure 1

From: Prediction of the binding mechanism of a selective DNA methyltransferase 3A inhibitor by molecular simulation

Figure 1

Chemical structure of 4-([1,1′-Biphenyl]-4-ylmethylamino)-7-((1-(2-(quinolin-4-ylamino)ethyl) piperidin-4-yl)methoxy) quinazoline and the substrates SAH and cytosine in DNMT3A. (A) Chemical Structure of the DNMT3A-selective inhibitor. Color boxes represent the constituents of fragment units. With LigPrep, the nitrogen in the linker and quinoline group is protonated. (B) Binding pose of SAH and cytosine in the X-ray structure (PDB ID: 6F57). SAH and cytosine are colored similarly to the mimic in the inhibitor (quinazoline and quinoline group, respectively).

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