Journal of Cancer Research

Research Article

Molecular Docking Study Characterization of Rare Flavonoids at the Nac-Binding Site of the First Bromodomain of BRD4 (BRD4 BD1)

Table 3

Redocked ligand and cocrystallized ligand position at grid centre of crystal structure of BRD4 BD1. (The amino acid involved in hydrophobic interaction with LY294002 and its positioning with respect to the free energy of binding is shown according to its -axis.)


Serial number	Hydrophobic interaction	Cocrystallized ligand			Redocked ligand
Serial number	Hydrophobic interaction

1	A:PHE83 - :Ligand	−9.93	11.47	−9.27	−9.82	11.47	−9.03
2	Ligand - A:ILE146	−13.76	14.09	−3.43	−13.23	13.97	−3.21
3	Ligand - A:ILE146	−12.82	13.04	−5.51	−11.76	11.04	−5.45
4	Ligand - A:VAL87	−15.46	12.46	−9.05	−15.37	12.11	−9.05
5	Ligand - A:ILE146	−13.39	12.37	−4.67	−13.65	12.68	−4.29
6	Ligand - A:LEU92	−17.91	10.63	−5.93	−17.09	10.54	−5.64
7	Ligand - A:VAL87	−16.02	11.80	−8.21	−15.59	11.62	−7.21
8	A:CYS136 - :Ligand	−10.34	14.10	−8.92	−10.34	14.87	−7.95
9	A:VAL87 - :Ligand	−14.09	12.41	−10.65	−14.15	12.05	−10.87