sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.580 Å
X-ray
2013-11-25
| 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: | 13.225 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.183 | 391.500 |
| % Hydrophobic | % Polar |
|---|---|
| 64.66 | 35.34 |
| According to VolSite | |
| HET Code: | Y1Z |
|---|---|
| Formula: | C26H23ClN6O3S |
| Molecular weight: | 535.017 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 43.54 % |
| Polar Surface area: | 110.1 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 6 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 13.0295 | 4.58305 | 4.68276 |
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 |
| CAS | CG | PRO- 82 | 4.24 | 0 | Hydrophobic |
| CBF | CG | PRO- 82 | 4.08 | 0 | Hydrophobic |
| CAO | CB | PRO- 82 | 3.72 | 0 | Hydrophobic |
| CAN | CE1 | PHE- 83 | 3.55 | 0 | Hydrophobic |
| CAN | CG2 | VAL- 87 | 3.71 | 0 | Hydrophobic |
| CAW | CD2 | LEU- 92 | 4.03 | 0 | Hydrophobic |
| CAP | CD1 | LEU- 92 | 3.39 | 0 | Hydrophobic |
| CAC | CD1 | LEU- 92 | 4.18 | 0 | Hydrophobic |
| CAR | CD2 | LEU- 92 | 3.92 | 0 | Hydrophobic |
| CAA | CD2 | LEU- 94 | 3.87 | 0 | Hydrophobic |
| CAF | CD1 | LEU- 94 | 3.99 | 0 | Hydrophobic |
| NAM | ND2 | ASN- 140 | 2.88 | 164 | H-Bond (Protein Donor) |
| CBH | CB | ASP- 145 | 3.99 | 0 | Hydrophobic |
| CBG | CD1 | ILE- 146 | 3.95 | 0 | Hydrophobic |
| CBH | CB | ILE- 146 | 4.25 | 0 | Hydrophobic |
| CAD | CD1 | ILE- 146 | 4.48 | 0 | Hydrophobic |
| CAF | CG2 | ILE- 146 | 4.34 | 0 | Hydrophobic |
| CAE | CG1 | ILE- 146 | 4.1 | 0 | Hydrophobic |
| CBG | SD | MET- 149 | 3.55 | 0 | Hydrophobic |
