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. Author manuscript; available in PMC: 2014 May 23.
Published in final edited form as: J Med Chem. 2013 May 9;56(10):3959–3968. doi: 10.1021/jm400160s

Figure 3.

Figure 3

Molecular modeling predicts binding of d4T-4PEG-TMC. (A) Molecular modeling suggests a 4PEG linker would be long enough to span the NNRTI binding pocket and the active site. (B) The PEG linker is predicted to extend from the NNRTI binding pocket toward the active site through a hydrophobic tunnel, similar to the tunnel identified in the TMC278 bound structure (pdb ID 2ZD1).35 This would allow proper base-pairing of the NRTI portion with the templating A. (C) TMC278 bound structure.