sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.920 Å
X-ray
2012-03-20
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.870 | 6.870 | 6.870 | 0.000 | 6.870 | 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: | 21.755 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.090 | 310.500 |
| % Hydrophobic | % Polar |
|---|---|
| 68.48 | 31.52 |
| According to VolSite | |
| HET Code: | 0NS |
|---|---|
| Formula: | C16H17N3O4S |
| Molecular weight: | 347.389 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 50.2 % |
| Polar Surface area: | 96.11 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: | 4 |
| X | Y | Z |
|---|---|---|
| 27.7006 | 16.2184 | -1.93892 |
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 |
| CAC | CG | PRO- 82 | 4 | 0 | Hydrophobic |
| CAM | CD1 | LEU- 92 | 3.82 | 0 | Hydrophobic |
| CAJ | CD1 | LEU- 94 | 3.77 | 0 | Hydrophobic |
| CAI | CD2 | LEU- 94 | 3.87 | 0 | Hydrophobic |
| CAL | CD1 | LEU- 94 | 3.9 | 0 | Hydrophobic |
| OAR | ND2 | ASN- 140 | 2.83 | 165.01 | H-Bond (Protein Donor) |
| NAN | OD1 | ASN- 140 | 2.98 | 158.2 | H-Bond (Ligand Donor) |
| CAA | CB | ASP- 145 | 4.06 | 0 | Hydrophobic |
| CAA | CB | ILE- 146 | 3.89 | 0 | Hydrophobic |
| CAL | CG1 | ILE- 146 | 4.09 | 0 | Hydrophobic |
| CAJ | CG2 | ILE- 146 | 4.36 | 0 | Hydrophobic |
| CAB | CD1 | ILE- 146 | 3.64 | 0 | Hydrophobic |
| CAB | SD | MET- 149 | 3.7 | 0 | Hydrophobic |
