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. 2017 Jul 31;8:160. doi: 10.1038/s41467-017-00233-z

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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The active site of MdcA. a Simulated-annealing omit F _o−F _c electron density map at 2.2 Å resolution for malonate in the active site of MdcA, contoured at 3σ. b Interactions between malonate (black, labeled Mal, with its carbon atoms numbered) and the MdcA active site. Hydrogen-bonding interactions for the C1 carboxylate of malonate are indicated with dashed lines (red). A model for the acetylated prosthetic group of MdcC is shown in gray. c Molecular surface of the active site region of MdcA, colored by electrostatic potential (red: negative, blue: positive). Malonate is located at the bottom of a deep, narrow pocket. A model for the acetylated prosthetic group of MdcC is shown in gray. d Schematic drawing of residues involved in the first step of catalysis by MdcA. The attack of the carboxylate oxygen atom on acetyl-MdcC is indicated by the arrow (magenta), and possible residues stabilizing the oxyanion of the transition state are also shown. e Schematic drawing of residues involved in the second step of catalysis by MdcA. The attack of the thiolate on the anhydride intermediate is indicated by the arrow (magenta)