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. 2023 May 4;13:7287. doi: 10.1038/s41598-023-34405-3

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© The Author(s) 2023

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Location of interfacial D-penicillamine binding sites selected for MD simulations. Shown is the position of D-pen (blue sphere) interfacial binding sites. Site 42 is located above the substrate access channel in contact with the flexible loop of the B subunit that contributes amino acid residues to the active site from the A subunit. Site 12 is located behind the active site at more than 20 Å from the PLP cofactor. Site 33 is located below the substrate access channel in contact with α-helices from the A and B subunits which participate in the active site geometry. Cystathionine (CST) and the PLP cofactor are represented in green and brown spheres, respectively.