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. 2022 Jan 31;23(3):1656. doi: 10.3390/ijms23031656

Figure 3.

Figure 3

Molecular models of the β-sandwich architecture with the β-jelly-roll topology of Hordeum XET3 (top left; yellow), Hordeum XET4 (top right; orange), Hordeum XET5 (bottom left; pink), and Hordeum XET6 (bottom right; lemon) in complex with the XLLG acceptors (cpk sticks). Coordinates of XET3, XET4 and XET6 with XLLG were taken from [81] and those of XET5 from [64]. XLLG was docked in XET5 by HDOCK that performs docking based on a hybrid algorithm of template-based modelling and ab initio free docking [98]; the top docking pose is shown for XET5 from 100 poses ranked by energy docking scores. Details of binding of XLLG by Hordeum XETs are shown in dashed lines. Separations are for XET3: 2.7 Å to 3.6 Å; XET4: 2.6 Å to 3.5 Å; XET5: 2.5 Å to 3.6 Å; XET6: 2.5 Å to 3.2 Å. Images were generated in PyMOL as referenced in Figure 2.