sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.810 Å
X-ray
2013-08-27
| 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: | 10.450 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.158 | 357.750 |
| % Hydrophobic | % Polar |
|---|---|
| 66.98 | 33.02 |
| According to VolSite | |
| HET Code: | 25K |
|---|---|
| Formula: | C15H17N5 |
| Molecular weight: | 267.329 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.56 % |
| Polar Surface area: | 46.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 30.1523 | 16.4511 | -1.51245 |
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 |
| C2 | CH2 | TRP- 81 | 3.42 | 0 | Hydrophobic |
| C6 | CB | PRO- 82 | 3.97 | 0 | Hydrophobic |
| C3 | CB | PRO- 82 | 3.97 | 0 | Hydrophobic |
| C2 | CG | PRO- 82 | 3.87 | 0 | Hydrophobic |
| C10 | CE1 | PHE- 83 | 3.35 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 87 | 4.05 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 92 | 3.53 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 92 | 3.75 | 0 | Hydrophobic |
| N2 | ND2 | ASN- 140 | 2.84 | 165.03 | H-Bond (Protein Donor) |
| C | CB | ASP- 145 | 3.75 | 0 | Hydrophobic |
| C10 | CD1 | ILE- 146 | 4.45 | 0 | Hydrophobic |
| C | CB | ILE- 146 | 4.41 | 0 | Hydrophobic |
| C14 | CB | ILE- 146 | 3.6 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 146 | 3.96 | 0 | Hydrophobic |
| C | SD | MET- 149 | 3.64 | 0 | Hydrophobic |
