sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2014-02-26
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.110 | 6.110 | 6.110 | 0.000 | 6.110 | 1 |
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 19.974 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.843 | 303.750 |
| % Hydrophobic | % Polar |
|---|---|
| 83.33 | 16.67 |
| According to VolSite | |
| HET Code: | STL |
|---|---|
| Formula: | C14H12O3 |
| Molecular weight: | 228.243 g/mol |
| DrugBank ID: | DB02709 |
| Buried Surface Area: | 70.24 % |
| Polar Surface area: | 60.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 24.1625 | 16.4604 | 7.21382 |
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- 343 | 3.65 | 0 | Hydrophobic |
| C6 | CB | LEU- 346 | 4.37 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 349 | 4.21 | 0 | Hydrophobic |
| C10 | CB | ALA- 350 | 3.91 | 0 | Hydrophobic |
| O1 | OE1 | GLU- 353 | 2.9 | 135.82 | H-Bond (Ligand Donor) |
| C11 | CD1 | LEU- 387 | 4.34 | 0 | Hydrophobic |
| C12 | CB | LEU- 387 | 4 | 0 | Hydrophobic |
| C12 | CB | LEU- 391 | 4.42 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 391 | 3.9 | 0 | Hydrophobic |
| O1 | NH2 | ARG- 394 | 2.89 | 152.5 | H-Bond (Protein Donor) |
| C3 | SD | MET- 421 | 4.45 | 0 | Hydrophobic |
| C2 | CE | MET- 421 | 3.55 | 0 | Hydrophobic |
| C3 | CB | HIS- 524 | 4.21 | 0 | Hydrophobic |
| C2 | CB | LEU- 525 | 3.96 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 525 | 3.62 | 0 | Hydrophobic |
