Molecular dynamics simulation of a CREBBP bromodomain ligand identified by docking.

This 1-microsecond run of an acetyl-pyrrole inhibitor of the CREBBP bromodomain shows a transient unbinding event. The acetyl-pyrrole moiety mimics the natural ligand (acetylated lysine side chain) and interacts with the conserved Asn side chain. The orientation of the oxadiazole ring is very variable with sporadic interactions with the Arg side chain of the bromodomain.

Publication Link: 
Discovery of CREBBP bromodomain inhibitors by high-throughput docking and hit optimization guided by molecular dynamics
Link to video file: 
movie_for_Xu_et_al_JMC2016.mp4