sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.450 Å
X-ray
2014-07-28
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.050 | 7.580 | 7.390 | 0.390 | 8.170 | 10 |
| 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: | 8.108 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 17 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.889 | 324.000 |
| % Hydrophobic | % Polar |
|---|---|
| 63.54 | 36.46 |
| According to VolSite | |
| HET Code: | JQ1 |
|---|---|
| Formula: | C23H26ClN4O2S |
| Molecular weight: | 457.996 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 46.67 % |
| Polar Surface area: | 99.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 10.3672 | -6.49077 | -2.41077 |
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 |
| CAB | CZ3 | TRP- 81 | 4.1 | 0 | Hydrophobic |
| CAC | CZ3 | TRP- 81 | 3.73 | 0 | Hydrophobic |
| CAA | CB | PRO- 82 | 4.35 | 0 | Hydrophobic |
| CAB | CB | PRO- 82 | 4.45 | 0 | Hydrophobic |
| SAR | CB | PRO- 82 | 3.82 | 0 | Hydrophobic |
| CAK | CG | PRO- 82 | 3.67 | 0 | Hydrophobic |
| CAA | CE1 | PHE- 83 | 3.72 | 0 | Hydrophobic |
| CAA | CG2 | VAL- 87 | 3.8 | 0 | Hydrophobic |
| SAR | CG2 | VAL- 87 | 4.28 | 0 | Hydrophobic |
| CAB | CD1 | LEU- 92 | 4.1 | 0 | Hydrophobic |
| CAC | CD2 | LEU- 92 | 4.07 | 0 | Hydrophobic |
| CAD | CD2 | LEU- 92 | 3.91 | 0 | Hydrophobic |
| SAR | CD1 | LEU- 92 | 3.81 | 0 | Hydrophobic |
| CAM | CD1 | LEU- 94 | 3.99 | 0 | Hydrophobic |
| CAE | CD2 | LEU- 94 | 3.89 | 0 | Hydrophobic |
| CAM | F | YOF- 139 | 3.27 | 0 | Hydrophobic |
| NAP | ND2 | ASN- 140 | 3.16 | 160.92 | H-Bond (Protein Donor) |
| CAJ | CB | ASP- 145 | 3.74 | 0 | Hydrophobic |
| CAA | CD1 | ILE- 146 | 4.1 | 0 | Hydrophobic |
| CAL | CB | ILE- 146 | 3.88 | 0 | Hydrophobic |
| CAK | CD1 | ILE- 146 | 3.64 | 0 | Hydrophobic |
| CAI | SD | MET- 149 | 3.51 | 0 | Hydrophobic |
