sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2012-02-07
| 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: | 24.638 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.590 | 324.000 |
| % Hydrophobic | % Polar |
|---|---|
| 80.21 | 19.79 |
| According to VolSite | |
| HET Code: | 0L8 |
|---|---|
| Formula: | C17H13BrO3 |
| Molecular weight: | 345.187 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 76.12 % |
| Polar Surface area: | 53.6 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 5.48152 | -0.774714 | -5.4781 |
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 |
| C3 | CD1 | LEU- 346 | 4.36 | 0 | Hydrophobic |
| C12 | CB | LEU- 346 | 4.07 | 0 | Hydrophobic |
| C11 | CB | ALA- 350 | 4.27 | 0 | Hydrophobic |
| O14 | OE1 | GLU- 353 | 2.59 | 123.32 | H-Bond (Ligand Donor) |
| C5 | CD1 | LEU- 384 | 4.45 | 0 | Hydrophobic |
| C8 | CD1 | LEU- 384 | 4.28 | 0 | Hydrophobic |
| C9 | CB | LEU- 387 | 3.71 | 0 | Hydrophobic |
| C8 | CG | MET- 388 | 4.31 | 0 | Hydrophobic |
| BR1 | CE | MET- 388 | 4.3 | 0 | Hydrophobic |
| BR1 | CD2 | LEU- 391 | 4.35 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 391 | 4.2 | 0 | Hydrophobic |
| O14 | NH2 | ARG- 394 | 3.33 | 143.27 | H-Bond (Protein Donor) |
| BR1 | CZ | PHE- 404 | 3.78 | 0 | Hydrophobic |
| C2 | SD | MET- 421 | 3.85 | 0 | Hydrophobic |
| C16 | CE | MET- 421 | 4.07 | 0 | Hydrophobic |
| BR1 | CD1 | LEU- 428 | 3.61 | 0 | Hydrophobic |
| C16 | CB | HIS- 524 | 3.87 | 0 | Hydrophobic |
| O17 | ND1 | HIS- 524 | 2.63 | 143.14 | H-Bond (Ligand Donor) |
| C6 | CD1 | LEU- 525 | 3.87 | 0 | Hydrophobic |
| C16 | CB | LEU- 525 | 4.28 | 0 | Hydrophobic |
| O14 | O | HOH- 845 | 2.84 | 131.9 | H-Bond (Protein Donor) |
