This data represent the structural coordinates, in mol2 file format, of the HDAC models and of the phorbazole compounds used to generate the docking results presented in the article "Investigation of the Histone Deacetylase Inhibitor Potential of Phorbazole Analogues" By IA Nysted Reierth et al. (see related publication section). The analysis was perform using "ensemble docking" with the GOLD software from CCDC (see method section of the paper for more details). HDAC structures were grouped based on their class (I or II) and the docking was performed separately for each group. The result folder contains the best ranking pose for each compound against each of the class 1 and 2 HDAC models. The bestranking.lst file is a summary of the GOLD score for these compounds. A "pymol session" file, HDAC_class*_dockingresults.pse also summarise these results for visualisation with Pymol. The pose can be opened together with the prepared structures for analysis and visualisation. The files might be best viewed in "tree" representation from the main page to get a better idea of the folder structure. This dataset is related to dataset "https://doi.org/10.18710/WUJCYB, Molecular dynamic trajectories for HDAC9 binding analysis", where the docking results presented here are further explored through molecular dynamic simulations.

GOLD, v2023.2.0

Pymol, 2.5.7