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. 2022 Jan 3;8:804970. doi: 10.3389/fmolb.2021.804970

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Copyright © 2022 Barthels, Meyr, Hammerschmidt, Marciniak, Räder, Ziebuhr, Engels and Schirmeister.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Docking poses of compound 5a reversibly bound to SrtA and rhodesain. (A) Docking to a SrtA receptor with reversely protonated Cys/His dyad (pdb: 2kid). Distance (Cys¹⁸⁴-SH/C-2) = 4.6 Å. (B) Docking to a SrtA receptor with an artificial zwitterionic Cys¯/His⁺ dyad (pdb: 2kid). Distance (Cys ¹⁸⁴-S^-/C-2) = 7.8 Å. (C) Docking to a rhodesain receptor (pdb: 2p7u). Distance (Cys²⁵-S^-/C-2) = 7.8 Å.