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

Data in Brief

Lifei Wang¹  Shiliang Wu²  Lulu Zhang³  Juan Zhao³  Xiaoyan Xu³ 

[1] School of Science, Shandong Jiaotong University, Jinan 250357, China;Corresponding authors.;School of Science, Shandong Jiaotong University, Jinan 250357, China;

关键词: Bromodomain-containing protein 4;    CREB binding protein;    Molecular dynamics simulations;    Principal component analysis;    Residue-based free energy decomposition;   

DOI  :  

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown