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. 2011 Aug 31;6(8):e24287. doi: 10.1371/journal.pone.0024287

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Tsao et al.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.

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(A) Comparison of MedusaDock-generated structures of SAM versus the lowest energy pose of SAM obtained by MedusaDock. The lowest energy pose for SAM is considered the conformation that initially binds to apo-COMT. (B) Comparison of MedusaDock-generated structures of SAM versus the crystal structure of SAM within the holo-COMT complex. The lowest energy pose shown in this plot corresponds to the conformations depicted in Figure 2D,E. (C) Comparison of Glide generated structures of SAM versus the lowest energy pose of SAM obtained by MedusaDock. The inset shows an alignment between the lowest energy poses obtained by Glide (purple) and MedusaDock (cyan); RMSD = 1.9 Å.