sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2012-04-23
| Name: | Acetylcholinesterase |
|---|---|
| ID: | ACES_MOUSE |
| AC: | P21836 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | 3.1.1.7 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 48.572 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.970 | 590.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.29 | 53.71 |
| According to VolSite | |
| HET Code: | C56 |
|---|---|
| Formula: | C17H27N4O4 |
| Molecular weight: | 351.421 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.61 % |
| Polar Surface area: | 91.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 10.6316 | -7.03344 | -36.1798 |
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 |
| C14 | CE2 | TYR- 72 | 3.51 | 0 | Hydrophobic |
| C14 | CB | ASP- 74 | 4.39 | 0 | Hydrophobic |
| C06 | CB | TRP- 86 | 3.78 | 0 | Hydrophobic |
| C07 | CD2 | TRP- 86 | 3.51 | 0 | Hydrophobic |
| C14 | CZ2 | TRP- 286 | 4.42 | 0 | Hydrophobic |
| C12 | CE3 | TRP- 286 | 4.26 | 0 | Hydrophobic |
| C11 | CZ3 | TRP- 286 | 3.77 | 0 | Hydrophobic |
| N7 | N | PHE- 295 | 3.17 | 124.17 | H-Bond (Protein Donor) |
| C07 | CZ | TYR- 337 | 4.28 | 0 | Hydrophobic |
| C14 | CE1 | TYR- 341 | 3.54 | 0 | Hydrophobic |
| C3 | CD1 | TYR- 341 | 3.35 | 0 | Hydrophobic |
| C5 | CB | TYR- 341 | 4.17 | 0 | Hydrophobic |
