sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.850 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: | 19.362 |
|---|---|
| Number of residues: | 19 |
| Including | |
| Standard Amino Acids: | 18 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.011 | 340.875 |
| % Hydrophobic | % Polar |
|---|---|
| 65.35 | 34.65 |
| According to VolSite | |
| HET Code: | 24Y |
|---|---|
| Formula: | C19H14ClN5O |
| Molecular weight: | 363.800 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 38.52 % |
| Polar Surface area: | 72.7 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 36.2615 | 24.7457 | 10.7727 |
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 |
| C | CH2 | TRP- 81 | 4.01 | 0 | Hydrophobic |
| CL | CE1 | PHE- 83 | 3.51 | 0 | Hydrophobic |
| CL | CG2 | VAL- 87 | 3.91 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 92 | 4.31 | 0 | Hydrophobic |
| O | ND2 | ASN- 140 | 2.94 | 162.98 | H-Bond (Protein Donor) |
| CL | CD1 | ILE- 146 | 4.46 | 0 | Hydrophobic |
| C | CD1 | ILE- 146 | 3.92 | 0 | Hydrophobic |
