sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.780 Å
X-ray
2005-09-16
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 23.685 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.630 | 351.000 |
| % Hydrophobic | % Polar |
|---|---|
| 77.88 | 22.12 |
| According to VolSite | |
| HET Code: | 17M |
|---|---|
| Formula: | C19H22O2 |
| Molecular weight: | 282.377 g/mol |
| DrugBank ID: | DB06871 |
| Buried Surface Area: | 76.71 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -4.65538 | -5.04814 | 20.8191 |
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 |
| OAT | O | HOH- 42 | 2.89 | 123.33 | H-Bond (Protein Donor) |
| CAP | CE | MET- 343 | 4.44 | 0 | Hydrophobic |
| CAS | CE | MET- 343 | 3.8 | 0 | Hydrophobic |
| CAJ | CB | LEU- 346 | 3.7 | 0 | Hydrophobic |
| CAN | CD2 | LEU- 349 | 4.11 | 0 | Hydrophobic |
| CAK | CB | ALA- 350 | 4.02 | 0 | Hydrophobic |
| OAT | OE2 | GLU- 353 | 3.26 | 130.07 | H-Bond (Ligand Donor) |
| CAR | CD1 | LEU- 384 | 4.1 | 0 | Hydrophobic |
| CAI | CD1 | LEU- 384 | 4.23 | 0 | Hydrophobic |
| CAN | CD1 | LEU- 387 | 4.26 | 0 | Hydrophobic |
| CAL | CB | LEU- 387 | 3.73 | 0 | Hydrophobic |
| CAM | CG | MET- 388 | 3.78 | 0 | Hydrophobic |
| CAI | CE | MET- 388 | 3.99 | 0 | Hydrophobic |
| CAQ | CE | MET- 388 | 3.9 | 0 | Hydrophobic |
| CAL | CB | LEU- 391 | 4.05 | 0 | Hydrophobic |
| CAM | CD2 | LEU- 391 | 3.8 | 0 | Hydrophobic |
| OAT | NH2 | ARG- 394 | 3.09 | 151.71 | H-Bond (Protein Donor) |
| CAQ | CG2 | ILE- 424 | 4.11 | 0 | Hydrophobic |
| CAI | CD1 | LEU- 428 | 4.41 | 0 | Hydrophobic |
| CAC | CB | HIS- 524 | 4.19 | 0 | Hydrophobic |
| CAS | CB | HIS- 524 | 4.27 | 0 | Hydrophobic |
| OAU | ND1 | HIS- 524 | 3.37 | 132.16 | H-Bond (Ligand Donor) |
| CAR | CB | LEU- 525 | 4.24 | 0 | Hydrophobic |
| CAS | CB | LEU- 525 | 3.66 | 0 | Hydrophobic |
