sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.340 Å
X-ray
2007-06-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.360 | 9.360 | 9.360 | 0.000 | 9.360 | 2 |
| Name: | Estrogen receptor beta |
|---|---|
| ID: | ESR2_HUMAN |
| AC: | Q92731 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 46.591 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.570 | 621.000 |
| % Hydrophobic | % Polar |
|---|---|
| 58.15 | 41.85 |
| According to VolSite | |
| HET Code: | DC8 |
|---|---|
| Formula: | C18H16F2O3 |
| Molecular weight: | 318.315 g/mol |
| DrugBank ID: | DB07638 |
| Buried Surface Area: | 78.73 % |
| Polar Surface area: | 49.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 76.809 | 39.6447 | 69.5864 |
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 |
| C1 | CE | MET- 295 | 3.35 | 0 | Hydrophobic |
| C10 | CD1 | LEU- 298 | 4.47 | 0 | Hydrophobic |
| F13 | CD1 | LEU- 298 | 3.62 | 0 | Hydrophobic |
| C3 | CB | LEU- 298 | 4 | 0 | Hydrophobic |
| C24 | CD2 | LEU- 301 | 3.97 | 0 | Hydrophobic |
| C25 | CB | ALA- 302 | 4.01 | 0 | Hydrophobic |
| C15 | CE | MET- 336 | 3.7 | 0 | Hydrophobic |
| C6 | SD | MET- 336 | 3.89 | 0 | Hydrophobic |
| C21 | CB | LEU- 339 | 3.51 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 339 | 4.07 | 0 | Hydrophobic |
| C20 | CG | MET- 340 | 4.16 | 0 | Hydrophobic |
| F12 | CE | MET- 340 | 4.37 | 0 | Hydrophobic |
| C8 | CE | MET- 340 | 3.77 | 0 | Hydrophobic |
| O23 | NH2 | ARG- 346 | 3.24 | 123.87 | H-Bond (Protein Donor) |
| C10 | CE1 | PHE- 356 | 3.85 | 0 | Hydrophobic |
| F12 | CZ | PHE- 356 | 4.5 | 0 | Hydrophobic |
| C18 | CD1 | ILE- 373 | 4.46 | 0 | Hydrophobic |
| F13 | CD1 | ILE- 373 | 3.38 | 0 | Hydrophobic |
| F12 | CG2 | ILE- 376 | 3.24 | 0 | Hydrophobic |
| F12 | CE1 | PHE- 377 | 3.46 | 0 | Hydrophobic |
| F12 | CD1 | LEU- 380 | 3.4 | 0 | Hydrophobic |
| C18 | CB | LEU- 476 | 4.06 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 476 | 3.32 | 0 | Hydrophobic |
