sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2000-10-30
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.000 | 9.190 | 9.680 | 0.760 | 9.800 | 18 |
| Name: | Estrogen receptor |
|---|---|
| ID: | ESR1_HUMAN |
| AC: | P03372 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 58.536 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.471 | 330.750 |
| % Hydrophobic | % Polar |
|---|---|
| 76.53 | 23.47 |
| According to VolSite | |
| HET Code: | EST |
|---|---|
| Formula: | C18H24O2 |
| Molecular weight: | 272.382 g/mol |
| DrugBank ID: | DB00783 |
| Buried Surface Area: | 72.79 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 37.7273 | 31.1615 | 48.1775 |
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 |
| C12 | CE | MET- 1343 | 4.2 | 0 | Hydrophobic |
| C17 | CE | MET- 1343 | 4.14 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 1346 | 4.48 | 0 | Hydrophobic |
| C11 | CB | LEU- 1346 | 3.93 | 0 | Hydrophobic |
| C1 | CB | ALA- 1350 | 4.17 | 0 | Hydrophobic |
| O3 | OE2 | GLU- 1353 | 2.82 | 154.07 | H-Bond (Ligand Donor) |
| O3 | OE1 | GLU- 1353 | 3.46 | 127.51 | H-Bond (Ligand Donor) |
| C8 | CD1 | LEU- 1384 | 4.3 | 0 | Hydrophobic |
| C4 | CB | LEU- 1387 | 3.93 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 1387 | 3.67 | 0 | Hydrophobic |
| C6 | CG | MET- 1388 | 3.41 | 0 | Hydrophobic |
| C15 | CE | MET- 1388 | 4.05 | 0 | Hydrophobic |
| C7 | CE | MET- 1388 | 3.7 | 0 | Hydrophobic |
| C4 | CB | LEU- 1391 | 3.76 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 1391 | 3.67 | 0 | Hydrophobic |
| C9 | CE2 | PHE- 1404 | 3.88 | 0 | Hydrophobic |
| C16 | CE | MET- 1421 | 3.59 | 0 | Hydrophobic |
| C16 | CD1 | ILE- 1424 | 3.63 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 1428 | 4.13 | 0 | Hydrophobic |
| C16 | CB | HIS- 1524 | 3.84 | 0 | Hydrophobic |
| O17 | ND1 | HIS- 1524 | 2.81 | 160.6 | H-Bond (Ligand Donor) |
| C18 | CD1 | LEU- 1525 | 3.87 | 0 | Hydrophobic |
