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
2012-05-09
| 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: | 12.197 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.793 | 300.375 |
| % Hydrophobic | % Polar |
|---|---|
| 65.17 | 34.83 |
| According to VolSite | |
| HET Code: | 0S6 |
|---|---|
| Formula: | C20H19ClN4O2S |
| Molecular weight: | 414.908 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 46.53 % |
| Polar Surface area: | 97.61 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 26.2077 | 50.8919 | -2.17607 |
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 |
| C7 | CZ3 | TRP- 81 | 3.8 | 0 | Hydrophobic |
| C6 | CZ3 | TRP- 81 | 3.99 | 0 | Hydrophobic |
| S1 | CB | PRO- 82 | 3.84 | 0 | Hydrophobic |
| C28 | CB | PRO- 82 | 4.08 | 0 | Hydrophobic |
| C17 | CG | PRO- 82 | 3.74 | 0 | Hydrophobic |
| C28 | CE1 | PHE- 83 | 3.71 | 0 | Hydrophobic |
| S1 | CG2 | VAL- 87 | 4.3 | 0 | Hydrophobic |
| C28 | CG2 | VAL- 87 | 3.85 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 92 | 3.87 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 92 | 4.14 | 0 | Hydrophobic |
| S1 | CD1 | LEU- 92 | 3.82 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 94 | 3.79 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 94 | 3.65 | 0 | Hydrophobic |
| C22 | CE2 | TYR- 139 | 3.96 | 0 | Hydrophobic |
| N21 | ND2 | ASN- 140 | 3.09 | 164.73 | H-Bond (Protein Donor) |
| CL1 | CB | ASP- 145 | 3.62 | 0 | Hydrophobic |
| C28 | CD1 | ILE- 146 | 4.17 | 0 | Hydrophobic |
| C17 | CD1 | ILE- 146 | 3.51 | 0 | Hydrophobic |
| C12 | CB | ILE- 146 | 3.91 | 0 | Hydrophobic |
| C16 | SD | MET- 149 | 3.56 | 0 | Hydrophobic |
