sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.650 Å
X-ray
2011-09-14
| 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 |
|---|---|
| D | 100 % |
| B-Factor: | 46.885 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.118 | 739.125 |
| % Hydrophobic | % Polar |
|---|---|
| 56.16 | 43.84 |
| According to VolSite | |
| HET Code: | H34 |
|---|---|
| Formula: | C23H27ClN5O |
| Molecular weight: | 424.946 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.78 % |
| Polar Surface area: | 91.1 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 49.5657 | -2.9152 | 76.3782 |
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 |
| CAO | CH2 | TRP- 86 | 4.05 | 0 | Hydrophobic |
| CAP | CE3 | TRP- 86 | 3.77 | 0 | Hydrophobic |
| CAV | CB | TRP- 86 | 3.95 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 86 | 3.86 | 0 | Aromatic Face/Face |
| CAK | CE2 | TYR- 124 | 4.2 | 0 | Hydrophobic |
| CBB | CB | SER- 203 | 4.23 | 0 | Hydrophobic |
| CAI | CZ3 | TRP- 286 | 3.57 | 0 | Hydrophobic |
| NAQ | N | PHE- 295 | 2.84 | 144.99 | H-Bond (Protein Donor) |
| CAK | CE1 | PHE- 297 | 3.86 | 0 | Hydrophobic |
| CAJ | CE2 | TYR- 337 | 3.95 | 0 | Hydrophobic |
| CAM | CE2 | TYR- 337 | 3.88 | 0 | Hydrophobic |
| CAU | CB | TYR- 337 | 3.82 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 337 | 3.65 | 0 | Aromatic Face/Face |
| CAK | CE2 | PHE- 338 | 3.83 | 0 | Hydrophobic |
| CAM | CE2 | TYR- 341 | 3.98 | 0 | Hydrophobic |
| CAI | CE1 | TYR- 341 | 4.02 | 0 | Hydrophobic |
| CL1 | CE2 | TRP- 439 | 3.26 | 0 | Hydrophobic |
| CAE | CZ2 | TRP- 439 | 3.48 | 0 | Hydrophobic |
| CL1 | CE | MET- 443 | 4.03 | 0 | Hydrophobic |
| CL1 | CB | PRO- 446 | 3.89 | 0 | Hydrophobic |
| CL1 | CE2 | TYR- 449 | 3.56 | 0 | Hydrophobic |
| CAG | CE2 | TYR- 449 | 3.47 | 0 | Hydrophobic |
| OAB | O | HOH- 2349 | 2.96 | 167.34 | H-Bond (Protein Donor) |
