sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.400 Å
X-ray
2013-06-29
| 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: | 21.114 |
|---|---|
| Number of residues: | 19 |
| Including | |
| Standard Amino Acids: | 18 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.228 | 354.375 |
| % Hydrophobic | % Polar |
|---|---|
| 66.67 | 33.33 |
| According to VolSite | |
| HET Code: | S5B |
|---|---|
| Formula: | C25H24N3O3 |
| Molecular weight: | 414.476 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 43.35 % |
| Polar Surface area: | 91.08 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 14.9052 | 2.97268 | 9.61571 |
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 | CH2 | TRP- 81 | 3.35 | 0 | Hydrophobic |
| C01 | CB | PRO- 82 | 4.43 | 0 | Hydrophobic |
| C09 | CB | PRO- 82 | 4.19 | 0 | Hydrophobic |
| C20 | CG | PRO- 82 | 3.85 | 0 | Hydrophobic |
| C24 | CB | PRO- 82 | 4.12 | 0 | Hydrophobic |
| C01 | CE2 | PHE- 83 | 3.51 | 0 | Hydrophobic |
| C01 | CG2 | VAL- 87 | 4.34 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 87 | 4.3 | 0 | Hydrophobic |
| C09 | CD1 | LEU- 92 | 3.91 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 92 | 4.01 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 92 | 3.85 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 92 | 3.52 | 0 | Hydrophobic |
| C04 | CD1 | LEU- 94 | 3.67 | 0 | Hydrophobic |
| C04 | CE1 | TYR- 97 | 4.38 | 0 | Hydrophobic |
| C04 | CD2 | TYR- 139 | 3.81 | 0 | Hydrophobic |
| O01 | ND2 | ASN- 140 | 3.24 | 167.92 | H-Bond (Protein Donor) |
| C18 | CB | ASP- 145 | 4.39 | 0 | Hydrophobic |
| C01 | CD1 | ILE- 146 | 3.94 | 0 | Hydrophobic |
| C20 | CD1 | ILE- 146 | 4.4 | 0 | Hydrophobic |
| C07 | CD1 | ILE- 146 | 3.72 | 0 | Hydrophobic |
| C18 | SD | MET- 149 | 4.39 | 0 | Hydrophobic |
