sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.450 Å
X-ray
2002-03-22
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.390 | 8.390 | 8.390 | 0.000 | 8.390 | 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: | 37.279 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.424 | 303.750 |
| % Hydrophobic | % Polar |
|---|---|
| 70.00 | 30.00 |
| According to VolSite | |
| HET Code: | ZTW |
|---|---|
| Formula: | C14H10O2S |
| Molecular weight: | 242.293 g/mol |
| DrugBank ID: | DB08773 |
| Buried Surface Area: | 66.89 % |
| Polar Surface area: | 68.7 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: | 1 |
| X | Y | Z |
|---|---|---|
| 5.93447 | 5.78947 | 29.8178 |
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 |
| C4 | CE | MET- 343 | 4.17 | 0 | Hydrophobic |
| S6 | CB | LEU- 346 | 4.19 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 349 | 4.28 | 0 | Hydrophobic |
| S6 | CB | ALA- 350 | 4.35 | 0 | Hydrophobic |
| C9 | CB | ALA- 350 | 3.83 | 0 | Hydrophobic |
| O11 | OE2 | GLU- 353 | 2.54 | 135.99 | H-Bond (Ligand Donor) |
| O11 | OE1 | GLU- 353 | 3.47 | 124.52 | H-Bond (Ligand Donor) |
| C10 | CD1 | LEU- 387 | 4.37 | 0 | Hydrophobic |
| C12 | CB | LEU- 387 | 3.56 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 391 | 4.02 | 0 | Hydrophobic |
| O11 | NH2 | ARG- 394 | 3.09 | 147.8 | H-Bond (Protein Donor) |
| C1 | CE | MET- 421 | 3.36 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 424 | 4.41 | 0 | Hydrophobic |
| C2 | CB | HIS- 524 | 4.41 | 0 | Hydrophobic |
| O3 | ND1 | HIS- 524 | 2.8 | 145.62 | H-Bond (Ligand Donor) |
| C4 | CD1 | LEU- 525 | 3.43 | 0 | Hydrophobic |
| O11 | O | HOH- 2059 | 2.88 | 122.61 | H-Bond (Protein Donor) |
