sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2013-08-01
| Name: | Acetylcholinesterase |
|---|---|
| ID: | ACES_HUMAN |
| AC: | P22303 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.1.1.7 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 24.406 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.682 | 324.000 |
| % Hydrophobic | % Polar |
|---|---|
| 46.88 | 53.13 |
| According to VolSite | |
| HET Code: | 1YL |
|---|---|
| Formula: | C18H14O3 |
| Molecular weight: | 278.302 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.96 % |
| Polar Surface area: | 43.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| -17.1979 | -42.3761 | 25.5823 |
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 |
| C18 | CZ | TYR- 72 | 4.17 | 0 | Hydrophobic |
| C17 | CE2 | TYR- 124 | 4.34 | 0 | Hydrophobic |
| C18 | CD2 | TRP- 286 | 4.11 | 0 | Hydrophobic |
| C3 | CB | TRP- 286 | 4.01 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 286 | 3.86 | 0 | Aromatic Face/Face |
| DuAr | DuAr | TRP- 286 | 3.62 | 0 | Aromatic Face/Face |
| O20 | N | PHE- 295 | 2.65 | 166.55 | H-Bond (Protein Donor) |
| C17 | CE1 | PHE- 297 | 3.79 | 0 | Hydrophobic |
| C16 | CZ | TYR- 337 | 3.53 | 0 | Hydrophobic |
| C15 | CE2 | TYR- 337 | 3.67 | 0 | Hydrophobic |
| C15 | CD2 | PHE- 338 | 3.9 | 0 | Hydrophobic |
| C17 | CE2 | PHE- 338 | 3.54 | 0 | Hydrophobic |
| C16 | CZ | TYR- 341 | 3.55 | 0 | Hydrophobic |
| C15 | CD2 | TYR- 341 | 4.17 | 0 | Hydrophobic |
| C14 | CD1 | TYR- 341 | 3.34 | 0 | Hydrophobic |
| C11 | CB | TYR- 341 | 3.86 | 0 | Hydrophobic |
