To address how LANA-DBM binds to nucleosome and from which position the BAHA catalyst motif is conjugated for developing an H2BK43/K46-selective catalyst, we conducted MD simulations of LANA-DBM-nucleosome complexes (Figure ). First, possible binding poses of a LANA-DBM ligand model (Figure ) to nucleosome were searched by simulated annealing (SA) in vacuum condition. All of 100 poses obtained from repeated SA exhibited bivalent binding of LANA-DBM and nucleosome, involving interactions of LANA with histone acidic patch and DBM with other sites in nucleosome. The DBM binding sites could be classified into 6 groups. Among them, histone surface, DNA major groove at superhelical locations (SHL) -4.5, and DNA minor groove at SHL -5 were the most frequently observed DBM binding sites (Figure ). Thus, the bivalent binding poses involving the interaction between DBM and those three sites were examined further.