Structural characterization of HDAC1 and RCOR1-LSD1 complex

HDAC1-RCOR1-LSD1 complex work together to remove acetyl and methyl groups from histone proteins that regulate gene expression. Despite previous investigations exploring interactions between RCOR1 and LSD1, a detailed characterization of the HDAC1-RCOR1 in HDAC1-RCOR1-LSD1 functional complex is still lacking. Herein, we first modeled the structure of the HDAC1-RCOR1-LSD1 complex and investigated the inter-protein interactions between HDAC1-RCOR1 using all-atom molecular dynamics (MD) simulations. We identified specific amino acids within HDAC1 and RCOR1 that participate in interactions such as salt bridges, hydrogen bonds, and hydrophobic interactions. Additionally, we determined the average binding free energy −183.24 ± 6.10 kcal/mol for the association of HDAC1 with RCOR1 in HDAC1-RCOR1-LSD1 complex.