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. Author manuscript; available in PMC: 2014 Jul 27.
Published in final edited form as: J Comput Aided Mol Des. 2013 Jul 27;27(7):569–582. doi: 10.1007/s10822-013-9662-6

Figure 5.

Figure 5

Peptides used in PRE studies. A. Schematic representation of the extracellular hairpin of gp41, with helical residues numbered and shown as rectangles; B. NHR (env5.0) and CHR (C29-e5.0) peptides used to expose ligands binding in the hydrophobic pocket to a paramagnetic relaxation gradient; C. Amino acid sequences of env5.0 and C29-e5.0. Env5.0 includes 4 residues preceding and 3 residues following the gp41 sequence; D. Structural model of C29-e5.0 bound to Fe(env5.0)3 showing a multiconformer representation of the MTSL side chain and representative distances to a bound ligand.