Research Article
Molecular Docking Study Characterization of Rare Flavonoids at the Nac-Binding Site of the First Bromodomain of BRD4 (BRD4 BD1)
Table 5
Docking score, amino acids interacted, and H-bond length of multiple crystal structure of BRD4 (BD1) with 3-O-acetylpinobanksin.
| | Serial number | Ligand | PDB | RMSD
Å | Docking score
kcal/mol | Amino acids interacted through hydrogen bonding | H-bond length
Å |
| | 01 | 3-O-Acetylpinobanksin | 3MXF | 0.96 | −6.38 | MET105
TYR97
ASN140 | 2.21
1.89
2.10 | | 02 | 3U5J | 0.94 | −6.29 | MET132
ASN140 | 2.29
1.84 | | 03 | 4NUC | 0.89 | −6.44 | TYR97
ASN140
MET132 | 2.25
2.12
1.97 | | 04 | 4C66 | 1.00 | −6.40 | MET132
TYR97
ASN140 | 2.08
2.39
1.85 |
|
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