Fig. 3. Computational simulation of the interaction between PB and PANoptosis-related proteins.

A Initial and final snapshots (200 ns) of the PB-AIM2^HIN simulation system. Interaction interfaces are highlighted (blue/yellow boxes). B, C The residue contact detail of two chains of AIM2^HIN with PB is highlighted on the left snapshots. D, E The interaction energy analysis of these contact residues of AIM2^HIN with PB (n = 10, taken from the final 10 ns interaction energy of the simulated system). F The interaction energy between PB and proteins in PB-AIM2 ^HIN changes with time. G–L The conformation images of the PB-ZBP1 (G) and PB-RIPK1 (J) systems at the end of the simulation (t = 200 ns) and the residue contact details. The interaction energy analysis of the contact residues of ZBP1 (H) and RIPK1 (K) with PB (n = 10, taken from the final 10 ns interaction energy of the simulated system). The interaction energy between PB and proteins in PB-ZBP1 (I) and PB-RIPK1 (L) changes with time. Data: mean ± SD. Source data are provided as a Source Data file.