sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.840 Å
X-ray
2007-04-26
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.460 | 9.460 | 9.460 | 0.000 | 9.460 | 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: | 31.149 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.580 | 570.375 |
| % Hydrophobic | % Polar |
|---|---|
| 67.46 | 32.54 |
| According to VolSite | |
| HET Code: | WST |
|---|---|
| Formula: | C18H18O3 |
| Molecular weight: | 282.334 g/mol |
| DrugBank ID: | DB08737 |
| Buried Surface Area: | 70.67 % |
| Polar Surface area: | 49.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 12.1682 | 51.3738 | 59.4632 |
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 |
| O22 | O | HOH- 2 | 2.77 | 135.86 | H-Bond (Protein Donor) |
| C2 | SD | MET- 343 | 4.41 | 0 | Hydrophobic |
| C9 | CB | LEU- 346 | 4.15 | 0 | Hydrophobic |
| C23 | CD2 | LEU- 349 | 3.83 | 0 | Hydrophobic |
| C17 | CB | ALA- 350 | 4.01 | 0 | Hydrophobic |
| C24 | CB | ALA- 350 | 4 | 0 | Hydrophobic |
| O22 | OE2 | GLU- 353 | 3.25 | 131.7 | H-Bond (Ligand Donor) |
| C16 | CH2 | TRP- 383 | 4.26 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 384 | 3.59 | 0 | Hydrophobic |
| C20 | CB | LEU- 387 | 3.8 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 391 | 3.99 | 0 | Hydrophobic |
| C20 | CB | LEU- 391 | 3.98 | 0 | Hydrophobic |
| O22 | NH2 | ARG- 394 | 2.83 | 155.08 | H-Bond (Protein Donor) |
| C9 | CE1 | PHE- 404 | 3.87 | 0 | Hydrophobic |
| C4 | CG | MET- 421 | 4.04 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 424 | 3.83 | 0 | Hydrophobic |
| C5 | CG2 | ILE- 424 | 3.63 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 428 | 4.14 | 0 | Hydrophobic |
| O3 | ND1 | HIS- 524 | 2.7 | 162.15 | H-Bond (Ligand Donor) |
| C15 | CD1 | LEU- 525 | 3.83 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 525 | 4.17 | 0 | Hydrophobic |
