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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 11.

Figure 11

O2N-[Ala]-Nap-COOH docked into the hydrophobic pocket of 2r5b, and confirmed by experimental PRE data. Original Vina docked poses and poses obtained by energy minimization without PRE constraints are shown in green and blue respectively. Ligand carbons defined by an experimental constraint on their attached protons are shown as spheres. Interacting side chains of the protein are labeled.