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. 2018 Oct 4;8:14796. doi: 10.1038/s41598-018-32967-1

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© The Author(s) 2018

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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Ligand binding pocket comparison. (A) Close-up view of the 8-oxogeranial binding site of PmMOR (carbons colored cyan) overlaid with 5DF1 (CrIS with NADP⁺ and geranic acid with carbons colored gray) and 5DBI (CrIS with NADP⁺ and 8-oxogeranial with carbons colored purple). Residues are labeled as per PmMOR numbering except LEU-203, which corresponds to CrIS. 8-oxogeranial is shifted away from the NADP⁺ in PmMOR versus CrIS. (B) Active site view highlighting the shifted loop between PmMOR (dark blue) and CrIS (dark and light green). The 349-DIPCPL-354 loop is indicated with black arrows. (C) Omit map contoured at +3.5 standard deviations (σ) above the mean shown in green mesh for the PmMOR/NADP⁺/8-oxogeranial structure. Selected side chain residues are drawn as sticks and labeled.