Charge density distribution and the electrostatic moments of CTPB in the active site of p300 enzyme: A DFT and charge density study

A molecular docking and charge density analysis have been carried out to understand the conformational change, charge distribution and electrostatic properties of CTPB in the active site of p300. Due to the intermolecular interaction between CTPB and amino acids, the conformation of CTPB has been changed (particularly the pentadecyl chain). The density ρbcp(r) of the polar bonds are found increases when it present in the active site.