MDs dataset
Description
The data described here are derived from insights into binding selectivity of inhibitors toward BRD4 and CBP by using MD simulations. The analyses were performed on six systems, including the F3J-BRD4/CBP, EX1-BRD4/CBP, and E2T-BRD4/CBP complexes. There are four folder: Eigenvalue, Porcupine, MSA, and Loop. The Eigenvalue folder includes the data of the eigenvalues against eigenvector indexes obtained from the diagonalization of the covariance matrix constructed by utilizing atomic coordinates saved at MD trajectories of six complexes. The Porcupine folder shows the first six eigenvectors, and the initialized structure of six complexes and k.txt file. The MSA folder includes the data of Molecular surface area (MSA) of six systems were calculated by the CPPTRAJ module in AMBER18. The Loop folder indicates the data of the distance between the Cα atoms of Leu92/Leu1120 in the ZA-loop of BRD4/CBP and that of Pro142/Lys1170 in the BC-loop of BRD4/CBP, representing the distance of the ZA-loop away from the BC-loop. These data are useful for understanding internal dynamics and conformations of BRD4 and CBP due to inhibitor bindings.
Files
Institutions
- Shandong Jiaotong University