Research Article
Molecular Docking Study Characterization of Rare Flavonoids at the Nac-Binding Site of the First Bromodomain of BRD4 (BRD4 BD1)
Table 2
Validation set showing the docking score of known inhibitors onto the crystal structure of multiple BRD4 (BD1).
| | Serial number | Known inhibitors | PDB code | Resolution of BRD
Å | Number of water molecules | RMSD
(Å) | Docking score
kcal/mol | Amino acids interacted through hydrogen bonding | H-bond length
Å |
| | 1 | MIDAZOLAM | 3U5J | 1.60 | 349 | 0.92 | −5.08 | Asn140
Asn140
Cys136 | 3.91
2.83
3.84 |
| | 2 | LY294002 | 4CFK | 1.55 | 238 | 0.85 | −5.73 | Asn40 | 2.71 |
| | 3 | JQ1 | 3MXF | 1.60 | 341 | 0.94 | −6.52 | Cys136
Asn140 | 4.08
3.23 |
| | 4 | I-BET762 | 4C66 | 1.87 | 119 | 0.97 | −6.00 | Asn140
Asn140
Cys136
Tyr97 | 4.21
3.10
4.10
4.22 |
|
|
