sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.040 Å
X-ray
2013-01-23
| 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: | 48.148 |
|---|---|
| Number of residues: | 43 |
| Including | |
| Standard Amino Acids: | 42 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 2.001 | 418.500 |
| % Hydrophobic | % Polar |
|---|---|
| 81.45 | 18.55 |
| According to VolSite | |
| HET Code: | KN3 |
|---|---|
| Formula: | C19H17F3N2O2 |
| Molecular weight: | 362.346 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.44 % |
| Polar Surface area: | 58.28 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -5.24058 | 21.3718 | 4.91346 |
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 |
| CAN | SD | MET- 343 | 4.26 | 0 | Hydrophobic |
| FAZ | SD | MET- 343 | 4.18 | 0 | Hydrophobic |
| CAW | CE | MET- 343 | 4.11 | 0 | Hydrophobic |
| CAN | CD1 | LEU- 346 | 3.97 | 0 | Hydrophobic |
| CAB | CG2 | THR- 347 | 4.17 | 0 | Hydrophobic |
| CAQ | CD2 | LEU- 349 | 3.9 | 0 | Hydrophobic |
| CAC | CB | ALA- 350 | 3.78 | 0 | Hydrophobic |
| CAP | CB | ALA- 350 | 4.02 | 0 | Hydrophobic |
| CAD | CD1 | LEU- 384 | 4.06 | 0 | Hydrophobic |
| CAQ | CD1 | LEU- 387 | 4.47 | 0 | Hydrophobic |
| CAS | CB | LEU- 387 | 3.76 | 0 | Hydrophobic |
| CAK | CE | MET- 388 | 4.21 | 0 | Hydrophobic |
| CAS | CB | LEU- 391 | 3.67 | 0 | Hydrophobic |
| CAT | CD2 | LEU- 391 | 3.91 | 0 | Hydrophobic |
| CAN | CZ | PHE- 404 | 4.24 | 0 | Hydrophobic |
| CAO | CZ | PHE- 404 | 3.9 | 0 | Hydrophobic |
| CAN | CD | LYS- 416 | 3.81 | 0 | Hydrophobic |
| CAK | SD | MET- 421 | 4.44 | 0 | Hydrophobic |
| CAN | SD | MET- 421 | 3.78 | 0 | Hydrophobic |
| FAZ | SD | MET- 421 | 3.58 | 0 | Hydrophobic |
| CAK | CG2 | ILE- 424 | 4.21 | 0 | Hydrophobic |
| CAO | CG2 | ILE- 424 | 4.13 | 0 | Hydrophobic |
| CAN | CD1 | PHE- 425 | 4.13 | 0 | Hydrophobic |
| CAO | CD1 | PHE- 425 | 3.99 | 0 | Hydrophobic |
| CAO | CD1 | LEU- 428 | 3.33 | 0 | Hydrophobic |
| FAY | CB | HIS- 524 | 4 | 0 | Hydrophobic |
| CAA | CD1 | LEU- 525 | 4.19 | 0 | Hydrophobic |
| FAY | CB | LEU- 525 | 3.84 | 0 | Hydrophobic |
| FAY | SD | MET- 528 | 4.18 | 0 | Hydrophobic |
| OAV | O | HOH- 707 | 2.6 | 153.9 | H-Bond (Protein Donor) |
