sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.340 Å
X-ray
2013-12-24
| 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: | 6.634 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.179 | 334.125 |
| % Hydrophobic | % Polar |
|---|---|
| 66.67 | 33.33 |
| According to VolSite | |
| HET Code: | SAV |
|---|---|
| Formula: | C21H22N6O3 |
| Molecular weight: | 406.438 g/mol |
| DrugBank ID: | DB08519 |
| Buried Surface Area: | 44.8 % |
| Polar Surface area: | 106.21 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 120.322 | -8.2995 | 0.262333 |
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 |
| N1 | O | PRO- 82 | 3.05 | 139.45 | H-Bond (Ligand Donor) |
| C4 | CB | PRO- 82 | 3.87 | 0 | Hydrophobic |
| C19 | CE1 | PHE- 83 | 3.7 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 87 | 3.76 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 87 | 3.74 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 92 | 4.13 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 92 | 4.41 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 92 | 3.65 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 94 | 3.82 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 94 | 3.96 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 94 | 4.19 | 0 | Hydrophobic |
| C21 | CD1 | TYR- 97 | 3.87 | 0 | Hydrophobic |
| C19 | SG | CYS- 136 | 3.97 | 0 | Hydrophobic |
| C21 | CD2 | TYR- 139 | 3.65 | 0 | Hydrophobic |
| C14 | CB | ASP- 145 | 4.37 | 0 | Hydrophobic |
| C18 | CG2 | ILE- 146 | 3.93 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 146 | 4.13 | 0 | Hydrophobic |
| C20 | CG1 | ILE- 146 | 3.59 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 146 | 4.04 | 0 | Hydrophobic |
