sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2006-05-10
| 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: | 43.808 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.184 | 540.000 |
| % Hydrophobic | % Polar |
|---|---|
| 56.25 | 43.75 |
| According to VolSite | |
| HET Code: | HI6 |
|---|---|
| Formula: | C14H16N4O3 |
| Molecular weight: | 288.302 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.21 % |
| Polar Surface area: | 92.67 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 12.0702 | -7.19786 | -37.2689 |
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 |
| N2 | OH | TYR- 124 | 3.04 | 133.13 | H-Bond (Protein Donor) |
| DuAr | DuAr | TYR- 124 | 4 | 0 | Aromatic Face/Face |
| DuAr | DuAr | TRP- 286 | 3.62 | 0 | Aromatic Face/Face |
| O1 | N | PHE- 295 | 2.97 | 146.59 | H-Bond (Protein Donor) |
| O3 | N | SER- 298 | 3.05 | 144.97 | H-Bond (Protein Donor) |
