sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2002-02-21
| 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: | 31.169 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.839 | 378.000 |
| % Hydrophobic | % Polar |
|---|---|
| 76.79 | 23.21 |
| According to VolSite | |
| HET Code: | ETC |
|---|---|
| Formula: | C22H24O2 |
| Molecular weight: | 320.425 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.91 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -2.08387 | -8.18825 | 22.3225 |
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 |
| O23 | O | HOH- 48 | 2.85 | 146 | H-Bond (Protein Donor) |
| C22 | CE | MET- 343 | 4.4 | 0 | Hydrophobic |
| C22 | CB | LEU- 346 | 3.5 | 0 | Hydrophobic |
| C22 | CG2 | THR- 347 | 3.42 | 0 | Hydrophobic |
| C22 | CB | ALA- 350 | 4.27 | 0 | Hydrophobic |
| C11 | CB | ALA- 350 | 4.07 | 0 | Hydrophobic |
| C1 | CB | ALA- 350 | 3.81 | 0 | Hydrophobic |
| O23 | OE1 | GLU- 353 | 2.61 | 138.94 | H-Bond (Ligand Donor) |
| O23 | OE2 | GLU- 353 | 3.18 | 124.4 | H-Bond (Ligand Donor) |
| C14 | CD1 | LEU- 384 | 4.43 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 384 | 4.24 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 387 | 4.5 | 0 | Hydrophobic |
| C5 | CB | LEU- 387 | 4.14 | 0 | Hydrophobic |
| C4 | CB | LEU- 387 | 3.81 | 0 | Hydrophobic |
| C15 | CE | MET- 388 | 4.48 | 0 | Hydrophobic |
| C6 | CG | MET- 388 | 3.69 | 0 | Hydrophobic |
| C7 | CE | MET- 388 | 4.2 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 391 | 3.79 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 391 | 3.97 | 0 | Hydrophobic |
| O23 | NH2 | ARG- 394 | 2.73 | 142.01 | H-Bond (Protein Donor) |
| C20 | CE2 | PHE- 404 | 3.45 | 0 | Hydrophobic |
| C19 | CZ | PHE- 404 | 3.94 | 0 | Hydrophobic |
| C17 | CE | MET- 421 | 4.36 | 0 | Hydrophobic |
| C19 | SD | MET- 421 | 3.91 | 0 | Hydrophobic |
| C16 | SD | MET- 421 | 4.02 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 424 | 4.33 | 0 | Hydrophobic |
| C16 | CD1 | ILE- 424 | 3.6 | 0 | Hydrophobic |
| C19 | CG2 | ILE- 424 | 4.13 | 0 | Hydrophobic |
| C19 | CE2 | PHE- 425 | 3.84 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 428 | 3.62 | 0 | Hydrophobic |
| C17 | CB | LEU- 525 | 4.02 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 525 | 3.69 | 0 | Hydrophobic |
