Dynamics and structural changes induced by ATP and/or substrate binding in the inward-facing conformation state of P-glycoprotein

► P-glycoprotein (P-gp) is a multidrug transporter. ► Molecular dynamics simulations using the X-ray crystal structure of mouse P-gp. ► Dimerization of the nucleotide binding domains (NBDs). ► Allosteric communication between the NBDs and the transmembrane domains. ► Role of ATP and substrate.