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. 2016 Oct 6;7:12965. doi: 10.1038/ncomms12965

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Copyright © 2016, The Author(s)

This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

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Highest ranking poses from Boltzmann docking of cefotaxime against (a) wild type (green) and (b) E104K/G238S (orange). Both structures are shown overlaid with the crystal structure of TEM-1 (blue, PDB 1BTL) for reference. Cefotaxime is in cyan. Insets depict key loops flanking the active site with the catalytic Ser70 shown in red.