sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2012-08-24
| 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: | 40.252 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.170 | 563.625 |
| % Hydrophobic | % Polar |
|---|---|
| 53.89 | 46.11 |
| According to VolSite | |
| HET Code: | Q4Q |
|---|---|
| Formula: | C14H25N2O2S |
| Molecular weight: | 285.425 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.84 % |
| Polar Surface area: | 58.99 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 7.60289 | -4.73737 | -36.7655 |
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 |
| C08 | CE2 | TYR- 72 | 4.3 | 0 | Hydrophobic |
| C6 | CZ3 | TRP- 86 | 4.2 | 0 | Hydrophobic |
| C14 | CE2 | TRP- 86 | 3.77 | 0 | Hydrophobic |
| N1 | OH | TYR- 124 | 3.15 | 175.96 | H-Bond (Ligand Donor) |
| C6 | CB | SER- 203 | 4.41 | 0 | Hydrophobic |
| C08 | CZ2 | TRP- 286 | 3.89 | 0 | Hydrophobic |
| C4 | CE1 | TYR- 337 | 3.62 | 0 | Hydrophobic |
| C11 | CE1 | TYR- 337 | 4.14 | 0 | Hydrophobic |
| C14 | CE2 | TYR- 337 | 3.64 | 0 | Hydrophobic |
| C4 | CE2 | PHE- 338 | 3.47 | 0 | Hydrophobic |
| C08 | CD1 | TYR- 341 | 3.84 | 0 | Hydrophobic |
| C8 | CE1 | TYR- 341 | 3.38 | 0 | Hydrophobic |
