sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2006-08-23
| Name: | Acetylcholinesterase |
|---|---|
| ID: | ACES_TETCF |
| AC: | P04058 |
| Organism: | Tetronarce californica |
| Reign: | Eukaryota |
| TaxID: | 7787 |
| EC Number: | 3.1.1.7 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 26.508 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.072 | 776.250 |
| % Hydrophobic | % Polar |
|---|---|
| 49.13 | 50.87 |
| According to VolSite | |
| HET Code: | TFL |
|---|---|
| Formula: | C16H16N2OS |
| Molecular weight: | 284.376 g/mol |
| DrugBank ID: | DB08615 |
| Buried Surface Area: | 39.38 % |
| Polar Surface area: | 58.42 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -20.1797 | 112.325 | 40.7717 |
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 |
| S1 | CH2 | TRP- 279 | 3.9 | 0 | Hydrophobic |
| C12 | CB | TRP- 279 | 3.98 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 279 | 3.67 | 0 | Aromatic Face/Face |
| C15 | CG | PHE- 330 | 3.37 | 0 | Hydrophobic |
| C16 | CZ | PHE- 330 | 3.29 | 0 | Hydrophobic |
| C15 | CZ | PHE- 331 | 3.91 | 0 | Hydrophobic |
| C5 | CB | TYR- 334 | 4.4 | 0 | Hydrophobic |
