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. 2009 Sep 5;4(2):59–62. doi: 10.6026/97320630004059

Figure 3.

Figure 3

Binding mode and interactions of 6MP against TPMT and AdoHcy. From our MD simulations, the trajectory shows that 6MP interacts with AdoMet through the CH2 group by pointing its sulfur atom toward the sulfur atom of AdoMet and interacts with Phe40, Pro195, Pro196 and Arg226 of TPMT by non-bonded interactions (A). AdoHcy interacts with amino acid side chains lining in the TPMT active site, i.e. Trp33, Leu69, Cys70, Glu90, Ile91, Ile135 and Arg152, which consistent with those interactions observed in murine TPMTAdoHcy- 6MP X-ray crystal structures (B) [10].