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
2013-01-23
| 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: | 35.637 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.716 | 499.500 |
| % Hydrophobic | % Polar |
|---|---|
| 70.95 | 29.05 |
| According to VolSite | |
| HET Code: | 1GT |
|---|---|
| Formula: | C18H15F3N2O2 |
| Molecular weight: | 348.319 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 77.49 % |
| Polar Surface area: | 58.28 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 19.1508 | -3.0288 | 5.22436 |
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 |
| C20 | CE | MET- 343 | 4.04 | 0 | Hydrophobic |
| F24 | CE | MET- 343 | 3.28 | 0 | Hydrophobic |
| C17 | CB | LEU- 346 | 4.47 | 0 | Hydrophobic |
| C18 | CG2 | THR- 347 | 4.25 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 349 | 3.7 | 0 | Hydrophobic |
| C09 | CB | ALA- 350 | 4.07 | 0 | Hydrophobic |
| C17 | CB | ALA- 350 | 3.83 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 384 | 4.25 | 0 | Hydrophobic |
| C13 | CB | LEU- 387 | 3.67 | 0 | Hydrophobic |
| C04 | CE | MET- 388 | 4.18 | 0 | Hydrophobic |
| C13 | CB | LEU- 391 | 3.8 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 391 | 4.13 | 0 | Hydrophobic |
| O12 | NH2 | ARG- 394 | 2.9 | 146.66 | H-Bond (Protein Donor) |
| C03 | SD | MET- 421 | 4.42 | 0 | Hydrophobic |
| F24 | SD | MET- 421 | 4.09 | 0 | Hydrophobic |
| F22 | CD1 | ILE- 424 | 4.31 | 0 | Hydrophobic |
| C03 | CG2 | ILE- 424 | 3.75 | 0 | Hydrophobic |
| C03 | CD1 | LEU- 428 | 3.74 | 0 | Hydrophobic |
| F23 | CB | HIS- 524 | 3.88 | 0 | Hydrophobic |
| F23 | CB | LEU- 525 | 3.55 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 525 | 3.8 | 0 | Hydrophobic |
| F23 | SD | MET- 528 | 3.75 | 0 | Hydrophobic |
| F24 | SD | MET- 528 | 4.4 | 0 | Hydrophobic |
| O12 | O | HOH- 703 | 2.73 | 143.64 | H-Bond (Protein Donor) |
