Figure 2 | Scientific Reports

Figure 2

From: Merits and pitfalls of conventional and covalent docking in identifying new hydroxyl aryl aldehyde like compounds as human IRE1 inhibitors

Figure 2The alternative text for this image may have been generated using AI.

Per amino-acid interaction energy map for a dataset of hydroxy aryl aldehyde (HAA) class of IRE1 endoribonuclease inhibitors docked inside the binding site of MKC9989 using conventional docking studies (PDB code: 4PL3). (A) Electrostatic energy values (kcal mol−1); (B) Hydrophobic score (arbitrary units).

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