sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.850 Å
X-ray
2007-06-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.430 | 6.920 | 6.920 | 0.490 | 7.410 | 2 |
| 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: | 42.894 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.552 | 310.500 |
| % Hydrophobic | % Polar |
|---|---|
| 77.17 | 22.83 |
| According to VolSite | |
| HET Code: | GEN |
|---|---|
| Formula: | C15H9O5 |
| Molecular weight: | 269.229 g/mol |
| DrugBank ID: | DB01645 |
| Buried Surface Area: | 74.2 % |
| Polar Surface area: | 89.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 2.43095 | 4.04415 | -6.42505 |
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 |
| C2 | SD | MET- 343 | 4.1 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 346 | 4.43 | 0 | Hydrophobic |
| C1 | CG2 | THR- 347 | 4.45 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 349 | 4.17 | 0 | Hydrophobic |
| C16 | CB | ALA- 350 | 3.83 | 0 | Hydrophobic |
| O14 | OE1 | GLU- 353 | 2.91 | 141.01 | H-Bond (Ligand Donor) |
| C12 | CD1 | LEU- 384 | 4.26 | 0 | Hydrophobic |
| C13 | CB | LEU- 387 | 3.9 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 387 | 4.2 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 391 | 3.84 | 0 | Hydrophobic |
| O14 | NH2 | ARG- 394 | 2.84 | 150.41 | H-Bond (Protein Donor) |
| C3 | SD | MET- 421 | 3.99 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 424 | 4.43 | 0 | Hydrophobic |
| O2 | ND1 | HIS- 524 | 2.68 | 153.02 | H-Bond (Ligand Donor) |
| C3 | CB | HIS- 524 | 4.23 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 525 | 3.85 | 0 | Hydrophobic |
| C2 | CB | LEU- 525 | 4.17 | 0 | Hydrophobic |
