sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.430 Å
X-ray
2012-11-12
| 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: | 12.777 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.287 | 381.375 |
| % Hydrophobic | % Polar |
|---|---|
| 72.57 | 27.43 |
| According to VolSite | |
| HET Code: | 1A3 |
|---|---|
| Formula: | C16H14N2O3S2 |
| Molecular weight: | 346.424 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 44.76 % |
| Polar Surface area: | 108.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -5.54152 | 6.59491 | 1.34174 |
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 |
| CAN | CZ3 | TRP- 81 | 4.17 | 0 | Hydrophobic |
| CAD | CB | TRP- 81 | 3.66 | 0 | Hydrophobic |
| CAM | CB | PRO- 82 | 3.68 | 0 | Hydrophobic |
| SAQ | CE1 | PHE- 83 | 3.89 | 0 | Hydrophobic |
| SAQ | CG2 | VAL- 87 | 3.76 | 0 | Hydrophobic |
| CAN | CD2 | LEU- 92 | 4.49 | 0 | Hydrophobic |
| CAS | CD2 | LEU- 92 | 3.57 | 0 | Hydrophobic |
| CAM | CD1 | LEU- 92 | 3.52 | 0 | Hydrophobic |
| CAK | CD1 | LEU- 92 | 4.43 | 0 | Hydrophobic |
| OAA | ND2 | ASN- 140 | 2.98 | 152.5 | H-Bond (Protein Donor) |
| SAQ | CG1 | ILE- 146 | 4.47 | 0 | Hydrophobic |
| CAT | CD1 | ILE- 146 | 4.08 | 0 | Hydrophobic |
