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. 2017 Aug 24;12(8):e0183327. doi: 10.1371/journal.pone.0183327

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© 2017 Kulp 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 credited.

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Fig 4 — a) The PDF binding site consists of the buried Fe (orange) and Glu133 and the exposed Glu42 and Arg97. SACP predicts a water triplet (b) that bridges Glu42 and Arg97. SACP predicts that the 2-hydroxamic indole (C) binds deeply in the pocket H-bonding to Glu133 and has a higher affinity than the 3-substituted molecule, which is predicted to rotate out (d) of the pocket. SACP predicts that N-methylating the 3-sustituted compound (e) is destabilizing, because the methyl group is floating in a vacuum. The N-isopropyl compound fills the pocket (f) created by the waters and thus is predicted to have higher affinity.