Fig. 2.

The J domain−NBD interfaces of PfHSP70-x–PFE0055c and human HSP70 (HSPA1A)-DNAJA1 are similar but not identical. The predicted three-dimensional structures of the complexes were generated using HADDOCK (J domain; red helices)⁶⁵ and ClusPro (J domain; blue helixes).⁶⁶ (a) PfHsp70-x–PFE00055c complex (b) human HSP70-DNAJA1 complex. The complexes were graphically rendered using PyMol 2.5.2 (PyMOL Molecular Graphics System, Version 2.0 Schrödinger, LLC). The insets on the right-hand side of each protein structure highlight the major interacting residues at the interface (yellow dotted lines for hydrogen bonds) and associated contact analyses (LigPlot+⁶⁷). For the contact analyses, the HADDOCK complex J domain bonds are shown with red lines, the ClusPro complex J domain bonds are shown with blue lines, NBD bonds are shown with gray lines, nitrogen, and oxygen are highlighted with blue and red colors dots, respectively, hydrogen bonds are shown by green dashed lines with the length of the bond printed in the middle, salt bridges shown by red dashed lines and hydrophobic contacts between proteins are indicated by the brick-red spoked arcs for the NBD and pink spoked arcs for the J domain. Abbreviations used: HSP, heat shock protein; NBD, nucleotide-binding domain; PfHSP, Plasmodium falciparum HSP.

This figure and the figure legend are adapted with permission from the supplementary materials of a previous publication.⁶⁴