sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.550 Å
X-ray
2013-11-18
| Name: | Bromodomain-containing protein 4 |
|---|---|
| ID: | BRD4_HUMAN |
| AC: | O60885 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.588 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.306 | 344.250 |
| % Hydrophobic | % Polar |
|---|---|
| 64.71 | 35.29 |
| According to VolSite | |
| HET Code: | LY2 |
|---|---|
| Formula: | C19H17NO3 |
| Molecular weight: | 307.343 g/mol |
| DrugBank ID: | DB02656 |
| Buried Surface Area: | 48.48 % |
| Polar Surface area: | 38.77 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 26.711 | 49.8049 | -0.986826 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C20 | CB | PRO- 82 | 3.65 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 87 | 3.51 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 92 | 4.21 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 92 | 3.73 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 92 | 3.56 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 94 | 3.99 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 94 | 3.84 | 0 | Hydrophobic |
| C19 | CE2 | TYR- 139 | 4.37 | 0 | Hydrophobic |
| O13 | ND2 | ASN- 140 | 2.87 | 156.55 | H-Bond (Protein Donor) |
| C3 | CG1 | ILE- 146 | 3.7 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 146 | 3.77 | 0 | Hydrophobic |
| C25 | CD1 | ILE- 146 | 3.77 | 0 | Hydrophobic |
