sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 Å
X-ray
2011-11-26
| Name: | Bromodomain-containing protein 2 |
|---|---|
| ID: | BRD2_HUMAN |
| AC: | P25440 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 16 % |
| C | 84 % |
| B-Factor: | 37.912 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.485 | 853.875 |
| % Hydrophobic | % Polar |
|---|---|
| 52.17 | 47.83 |
| According to VolSite | |
| HET Code: | TVP |
|---|---|
| Formula: | C12H15NO |
| Molecular weight: | 189.254 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.64 % |
| Polar Surface area: | 20.31 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 0.9005 | 7.46629 | 21.3185 |
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 |
| C8 | CE | LYS- 84 | 4.29 | 0 | Hydrophobic |
| C12 | CB | PRO- 98 | 4.34 | 0 | Hydrophobic |
| C7 | CB | PRO- 98 | 3.88 | 0 | Hydrophobic |
| C12 | CE1 | PHE- 99 | 3.87 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 103 | 3.99 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 103 | 3.95 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 103 | 4.22 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 108 | 3.89 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 108 | 4.31 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 108 | 4.28 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 108 | 4.01 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 110 | 3.6 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 110 | 4.46 | 0 | Hydrophobic |
| C1 | CE1 | TYR- 113 | 4.15 | 0 | Hydrophobic |
| C1 | CE2 | TYR- 155 | 4.18 | 0 | Hydrophobic |
| O | ND2 | ASN- 156 | 3.06 | 159.07 | H-Bond (Protein Donor) |
| C12 | CD1 | ILE- 162 | 3.68 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 162 | 3.73 | 0 | Hydrophobic |
