sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.260 Å
X-ray
2011-07-24
| 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: | 38.812 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.072 | 641.250 |
| % Hydrophobic | % Polar |
|---|---|
| 53.68 | 46.32 |
| According to VolSite | |
| HET Code: | NHG |
|---|---|
| Formula: | C11H15N2O |
| Molecular weight: | 191.250 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67 % |
| Polar Surface area: | 48.87 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 3.973 | 66.4882 | 63.4744 |
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 |
| CW9 | CZ3 | TRP- 84 | 4.04 | 0 | Hydrophobic |
| CK2 | CE3 | TRP- 84 | 3.95 | 0 | Hydrophobic |
| OW1 | OG | SER- 200 | 2.76 | 149 | H-Bond (Protein Donor) |
| CW2 | CB | SER- 200 | 3.81 | 0 | Hydrophobic |
| OW1 | NE2 | HIS- 440 | 2.97 | 145.5 | H-Bond (Protein Donor) |
