Targeted Delivery of Selective BET Inhibitors

Molecular dynamics structures and trajectories of BRD2 and BRD4 in complex with RT53 This dataset contains structural coordinates and representative molecular dynamics movies for the complexes of the second bromodomain of BRD2 and the first bromodomain of BRD4 with the targeted small-molecule drug conjugate RT53 (DUPA-VC-PABQ-RT53). For each protein–ligand complex, two PDB files are provided: the structure obtained after system equilibration and used as the starting point for the production molecular dynamics simulation, and the final structure extracted after 0.5 µs of production MD. Two molecular dynamics movies, corresponding to the BRD2-RT53 and BRD4-RT53 simulations, are also included.