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. Author manuscript; available in PMC: 2011 Aug 1.
Published in final edited form as: J Comput Aided Mol Des. 2010 May 21;24(8):687–697. doi: 10.1007/s10822-010-9366-0

Fig. 11.

Fig. 11

Geometries of eight residues, which produce major interactions with inhibitor 8, are plotted in the complex structure determined by the averaged structure from the last 1 ns MD simulation. The hydrogen bonds are shown in dash line. Inhibitor 8 is shown in a stick representation. The residues are shown in a line representation