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. 2022 Mar 7;4:51–58. doi: 10.1016/j.crstbi.2022.03.001

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© 2022 The Authors

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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Fig. 3 — Structural basis and induced conformational changes for binding of SQ and its derivatives to SmoF. SmoF-ligand complex formation with a) SQ, b) SQMe, and c) SQDG-(C4:0/C16:0). d-f) Internal cavities filled by SQ, SQMe and SQDG-(C4:0/C16:0), as detected using the CASTp server. g) Superposition of ligand-free SmoF (yellow) and complex with SQDG-(C4:0/C16:0) (blue). Hinge angle and domain selection performed using the DynDom web server, and hinge residues highlighted in red. h) Binding interactions of SQ and glycosides. Interactions present in SQ complex but not SQMe or SQDG-(C4:0/C16:0) in grey. In all cases electron density (2Fo-Fc) has been contoured to 1.0 σ or 0.44 e/Å³ for SmoF•SQ, 0.61 e/Å³ for SmoF•SQMe and 0.44 e/Å³ for SmoF•SQDG-(C16:0/C4:0). (For interpretation of the references to colour in this figure legend, the reader is referred to the Web version of this article.)