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. 2019 Jan 1;24(1):142. doi: 10.3390/molecules24010142

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© 2019 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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A heat map and histograms showing the per residue energy contributions to binding (with energy in kJ/mol). The compounds bound in similar conformations to known pterin, folates, and PTR1 inhibitors, as is shown by the common contributing residues to binding. (A) A heat map showing the per residue energy contributions for all the protein-ligand systems and (B) a histogram showing the main residues contributing energetically to binding in (i) TbPTR1-RUBi004, (ii) TbPTR1-RUBi007, (iii) TbPTR1-RUBi014, (iv) TbPTR1-RUBi016, and (v) TbPTR1-RUBi018 complexes.