sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.050 Å
X-ray
2011-01-07
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.320 | 9.320 | 9.320 | 0.000 | 9.320 | 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: | 28.285 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.588 | 337.500 |
| % Hydrophobic | % Polar |
|---|---|
| 73.00 | 27.00 |
| According to VolSite | |
| HET Code: | ESL |
|---|---|
| Formula: | C18H24O3 |
| Molecular weight: | 288.381 g/mol |
| DrugBank ID: | DB04573 |
| Buried Surface Area: | 75.68 % |
| Polar Surface area: | 60.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 6.27424 | 4.76462 | -5.19686 |
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 |
| O3 | O | HOH- 24 | 2.94 | 150.52 | H-Bond (Protein Donor) |
| C4 | CE | MET- 343 | 4.2 | 0 | Hydrophobic |
| C7 | CE | MET- 343 | 4.1 | 0 | Hydrophobic |
| C3 | CB | LEU- 346 | 3.82 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 349 | 4.12 | 0 | Hydrophobic |
| C3 | CB | ALA- 350 | 4.3 | 0 | Hydrophobic |
| C20 | CB | ALA- 350 | 3.72 | 0 | Hydrophobic |
| O3 | OE2 | GLU- 353 | 2.99 | 122.4 | H-Bond (Ligand Donor) |
| C6 | CD1 | LEU- 384 | 4.11 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 384 | 4.17 | 0 | Hydrophobic |
| C15 | CD1 | LEU- 384 | 4.43 | 0 | Hydrophobic |
| C17 | CB | LEU- 387 | 3.69 | 0 | Hydrophobic |
| C9 | CE | MET- 388 | 3.98 | 0 | Hydrophobic |
| C14 | CE | MET- 388 | 4.22 | 0 | Hydrophobic |
| C15 | CG | MET- 388 | 3.83 | 0 | Hydrophobic |
| C17 | CB | LEU- 391 | 4.24 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 391 | 3.87 | 0 | Hydrophobic |
| O3 | NH2 | ARG- 394 | 3.13 | 152.52 | H-Bond (Protein Donor) |
| C2 | CE1 | PHE- 404 | 4.14 | 0 | Hydrophobic |
| C14 | CE1 | PHE- 404 | 4.19 | 0 | Hydrophobic |
| C9 | CG2 | ILE- 424 | 4.2 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 428 | 4.28 | 0 | Hydrophobic |
| O1 | ND1 | HIS- 524 | 3.16 | 162.11 | H-Bond (Ligand Donor) |
| O2 | ND1 | HIS- 524 | 3.06 | 168.31 | H-Bond (Ligand Donor) |
| C6 | CD2 | LEU- 525 | 4.05 | 0 | Hydrophobic |
