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. 2022 Oct 7;9:956095. doi: 10.3389/fmolb.2022.956095

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Copyright © 2022 Mrozek, Antoshchenko, Chen, Zepeda-Velázquez, Smil, Kumar, Lu and Park.

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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2D representation of protein-ligand interactions of hit nucleoside analogues identified from crystal-ligand soaking. (A) HP2, (B) HP3, (C) HP5, (D) HP10, (E) HP19, (F) HP20, (G) HP22 and (H) HP23. Ligand bonds are shown in purple, non-ligand bonds are shown in brown. C, N, O, S and Cl atoms are represented in black, blue, red, yellow and pink, respectively. Water atoms are represented in turquoise. Hydrophobic interactions are represented by grey spokes radiating towards the contacting ligand atoms and hydrogen bonds are represented by pink dashed lines with bond-lengths in Å. Red highlight represents amino acid equivalence between pfGRP78-NBD and hGRP78-NBD structure.