sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2013-07-31
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.620 | 6.620 | 6.620 | 0.000 | 6.620 | 1 |
| 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: | 31.411 |
|---|---|
| Number of residues: | 19 |
| Including | |
| Standard Amino Acids: | 18 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.081 | 317.250 |
| % Hydrophobic | % Polar |
|---|---|
| 67.02 | 32.98 |
| According to VolSite | |
| HET Code: | 21Q |
|---|---|
| Formula: | C20H26N3O5S |
| Molecular weight: | 420.503 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 40.22 % |
| Polar Surface area: | 130.78 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 3.84424 | 6.223 | 21.8347 |
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 |
| N6 | O | PRO- 82 | 2.92 | 177.56 | H-Bond (Ligand Donor) |
| C26 | CE1 | PHE- 83 | 3.69 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 87 | 3.62 | 0 | Hydrophobic |
| C23 | CB | ASP- 88 | 4.08 | 0 | Hydrophobic |
| C24 | CG | LYS- 91 | 4.39 | 0 | Hydrophobic |
| C23 | CG | LYS- 91 | 3.95 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 92 | 3.92 | 0 | Hydrophobic |
| C22 | CD2 | LEU- 92 | 3.76 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 92 | 3.72 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 94 | 4.11 | 0 | Hydrophobic |
| C29 | CD1 | LEU- 94 | 3.87 | 0 | Hydrophobic |
| C29 | CE2 | TYR- 97 | 3.89 | 0 | Hydrophobic |
| C29 | CD2 | TYR- 139 | 3.76 | 0 | Hydrophobic |
| O28 | ND2 | ASN- 140 | 2.93 | 156.64 | H-Bond (Protein Donor) |
| C1 | CD1 | ILE- 146 | 4.19 | 0 | Hydrophobic |
| C26 | CD1 | ILE- 146 | 4.4 | 0 | Hydrophobic |
