Molecular dynamics simulations data of six compounds F3J-BRD4/CBP, EX1-BRD4/CBP, and E2T-BRD4/CBP

• Main Authors: Shiliang Wu, Lifei Wang, Lulu Zhang, Xiaoyan Xu, Juan Zhao
• Format: Article
• Language: English
• Published: Elsevier 2021-06-01
• Series: Data in Brief
• Subjects: Bromodomain-containing protein 4; CREB binding protein; Molecular dynamics simulations; Principal component analysis; Residue-based free energy decomposition
• Online Access: http://www.sciencedirect.com/science/article/pii/S2352340921002936

The data here described are related to the research article entitled “Molecular dynamics insights into binding selectivity of inhibitors toward BRD4 and CBP” [1]. Bromodomain-containing protein 4 (BRD4) and CREB binding protein (CBP) play important roles in tumorigenesis and development. We performed 200-ns molecular dynamics (MD) simulations on three pairs of inhibitor-BRD4 and inhibitor-CBP complexes to clarify binding selectivity of inhibitors toward BRD4 and CBP. Principal component (PC) analysis was used to probe changes in internal dynamics and conformations of BRD4 and CBP due to inhibitor bindings. Analysis of residue-based free energy decomposition was employed to explore the roles of separate residues in binding selectivity of inhibitors to BRD4 versus CBP.