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. Author manuscript; available in PMC: 2012 Mar 28.
Published in final edited form as: J Chem Inf Model. 2011 Mar 3;51(3):635–646. doi: 10.1021/ci100355c

Figure 11.

Figure 11

Hydrogen bond distances between compound 5 and critical polar residues in the binding site of Model IV during the 20ns MD simulation. Blue: (NH--O) basic nitrogen and Asp192. Cyan: (C=O--HN) urea carbonyl and Gln196. Pink: (CN--HN) cyano nitrogen and Trp248.