sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2012-08-21
| 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: | 11.591 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 18 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | NA |
| Ligandability | Volume (Å3) |
|---|---|
| 1.342 | 432.000 |
| % Hydrophobic | % Polar |
|---|---|
| 61.72 | 38.28 |
| According to VolSite | |
| HET Code: | 0Q1 |
|---|---|
| Formula: | C20H19NO2 |
| Molecular weight: | 305.370 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 51.63 % |
| Polar Surface area: | 46.26 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 29.258 | 16.0244 | -1.64543 |
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 |
| CAH | CZ3 | TRP- 81 | 3.83 | 0 | Hydrophobic |
| CAA | CB | PRO- 82 | 4.27 | 0 | Hydrophobic |
| CAL | CG | PRO- 82 | 4.01 | 0 | Hydrophobic |
| CAF | CB | PRO- 82 | 3.81 | 0 | Hydrophobic |
| CAA | CE1 | PHE- 83 | 3.53 | 0 | Hydrophobic |
| CAA | CG2 | VAL- 87 | 4.04 | 0 | Hydrophobic |
| CAE | CG2 | VAL- 87 | 4.29 | 0 | Hydrophobic |
| CAI | CD2 | LEU- 92 | 3.87 | 0 | Hydrophobic |
| CAF | CD1 | LEU- 92 | 3.71 | 0 | Hydrophobic |
| CAU | CD1 | LEU- 94 | 3.52 | 0 | Hydrophobic |
| CAU | CE2 | TYR- 139 | 4.14 | 0 | Hydrophobic |
| OAV | ND2 | ASN- 140 | 3.08 | 174.4 | H-Bond (Protein Donor) |
| CAN | CB | ASP- 145 | 3.82 | 0 | Hydrophobic |
| CAA | CD1 | ILE- 146 | 3.96 | 0 | Hydrophobic |
| CAN | CB | ILE- 146 | 4.47 | 0 | Hydrophobic |
| CAR | CD1 | ILE- 146 | 3.87 | 0 | Hydrophobic |
| CAL | CD1 | ILE- 146 | 3.91 | 0 | Hydrophobic |
| CAM | SD | MET- 149 | 3.56 | 0 | Hydrophobic |
