sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.550 Å
X-ray
2013-09-17
| 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: | 8.157 |
|---|---|
| Number of residues: | 18 |
| Including | |
| Standard Amino Acids: | 17 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.439 | 546.750 |
| % Hydrophobic | % Polar |
|---|---|
| 61.11 | 38.89 |
| According to VolSite | |
| HET Code: | L5S |
|---|---|
| Formula: | C15H12N4S |
| Molecular weight: | 280.348 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.79 % |
| Polar Surface area: | 71.31 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -11.0134 | -5.5924 | 1.71575 |
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 |
| CAA | CB | PRO- 82 | 4.3 | 0 | Hydrophobic |
| S | CB | PRO- 82 | 3.86 | 0 | Hydrophobic |
| CAG | CG | PRO- 82 | 3.96 | 0 | Hydrophobic |
| CAA | CE1 | PHE- 83 | 3.76 | 0 | Hydrophobic |
| CAA | CG2 | VAL- 87 | 3.79 | 0 | Hydrophobic |
| S | CG2 | VAL- 87 | 4.19 | 0 | Hydrophobic |
| S | CD1 | LEU- 92 | 3.63 | 0 | Hydrophobic |
| NAN | ND2 | ASN- 140 | 2.99 | 170.48 | H-Bond (Protein Donor) |
| CAC | CB | ASP- 145 | 4.12 | 0 | Hydrophobic |
| CAA | CD1 | ILE- 146 | 4.22 | 0 | Hydrophobic |
| CAF | CB | ILE- 146 | 4.06 | 0 | Hydrophobic |
| CAG | CD1 | ILE- 146 | 3.47 | 0 | Hydrophobic |
| CAE | SD | MET- 149 | 3.73 | 0 | Hydrophobic |
