sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2009-12-09
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.310 | 8.310 | 8.310 | 0.000 | 8.310 | 2 |
| 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: | 37.062 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.622 | 327.375 |
| % Hydrophobic | % Polar |
|---|---|
| 77.32 | 22.68 |
| According to VolSite | |
| HET Code: | 4OH |
|---|---|
| Formula: | C18H24O4 |
| Molecular weight: | 304.381 g/mol |
| DrugBank ID: | DB12235 |
| Buried Surface Area: | 78.37 % |
| Polar Surface area: | 80.92 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -24.1721 | 3.9255 | -5.98255 |
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 |
| OAV | O | HOH- 3 | 2.79 | 141.88 | H-Bond (Protein Donor) |
| CAJ | CE | MET- 343 | 4.3 | 0 | Hydrophobic |
| CAK | CE | MET- 343 | 4.46 | 0 | Hydrophobic |
| CAH | CB | LEU- 346 | 3.97 | 0 | Hydrophobic |
| CAK | CG2 | THR- 347 | 4.35 | 0 | Hydrophobic |
| CAT | CD2 | LEU- 349 | 3.94 | 0 | Hydrophobic |
| CAH | CB | ALA- 350 | 4.38 | 0 | Hydrophobic |
| CAP | CB | ALA- 350 | 3.95 | 0 | Hydrophobic |
| OAV | OE2 | GLU- 353 | 3.34 | 122.68 | H-Bond (Ligand Donor) |
| CAL | CD1 | LEU- 384 | 4.08 | 0 | Hydrophobic |
| CAI | CD1 | LEU- 384 | 4.03 | 0 | Hydrophobic |
| CAS | CB | LEU- 387 | 3.73 | 0 | Hydrophobic |
| CAD | CE | MET- 388 | 4.15 | 0 | Hydrophobic |
| CAF | CE | MET- 388 | 4.02 | 0 | Hydrophobic |
| CAI | CG | MET- 388 | 3.65 | 0 | Hydrophobic |
| CAS | CB | LEU- 391 | 4.15 | 0 | Hydrophobic |
| CAI | CD2 | LEU- 391 | 3.9 | 0 | Hydrophobic |
| OAV | NH2 | ARG- 394 | 2.95 | 155.58 | H-Bond (Protein Donor) |
| CAC | CE1 | PHE- 404 | 3.96 | 0 | Hydrophobic |
| CAD | CE1 | PHE- 404 | 4.07 | 0 | Hydrophobic |
| CAD | CD1 | LEU- 428 | 4.3 | 0 | Hydrophobic |
| CAM | CB | HIS- 524 | 4.3 | 0 | Hydrophobic |
| OAQ | ND1 | HIS- 524 | 3.14 | 153.61 | H-Bond (Ligand Donor) |
| OAR | ND1 | HIS- 524 | 2.78 | 167.6 | H-Bond (Ligand Donor) |
| CAL | CB | LEU- 525 | 4.16 | 0 | Hydrophobic |
