sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.160 Å
X-ray
2004-07-25
| 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: | 26.109 |
|---|---|
| Number of residues: | 43 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.121 | 651.375 |
| % Hydrophobic | % Polar |
|---|---|
| 53.37 | 46.63 |
| According to VolSite | |
| HET Code: | GL8 |
|---|---|
| Formula: | C32H37N2O5 |
| Molecular weight: | 529.647 g/mol |
| DrugBank ID: | DB02673 |
| Buried Surface Area: | 62.75 % |
| Polar Surface area: | 79.08 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 6 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| 2.35479 | 64.0872 | 67.5949 |
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 |
| C18 | CB | ASP- 72 | 4.4 | 0 | Hydrophobic |
| C3 | CZ3 | TRP- 84 | 3.56 | 0 | Hydrophobic |
| C4 | CH2 | TRP- 84 | 3.93 | 0 | Hydrophobic |
| C12 | CD2 | TRP- 84 | 3.91 | 0 | Hydrophobic |
| O3 | OE1 | GLU- 199 | 2.73 | 154.6 | H-Bond (Ligand Donor) |
| C16 | CH2 | TRP- 233 | 4.25 | 0 | Hydrophobic |
| C29 | CB | TRP- 279 | 3.51 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 288 | 3.39 | 0 | Hydrophobic |
| C16 | CE2 | PHE- 290 | 3.43 | 0 | Hydrophobic |
| C12 | CE2 | PHE- 330 | 3.61 | 0 | Hydrophobic |
| C19 | CE1 | PHE- 330 | 3.43 | 0 | Hydrophobic |
| C16 | CZ | PHE- 331 | 3.73 | 0 | Hydrophobic |
| C22 | CD2 | PHE- 331 | 3.87 | 0 | Hydrophobic |
| C20 | CD2 | TYR- 334 | 3.59 | 0 | Hydrophobic |
| C21 | CG | TYR- 334 | 3.86 | 0 | Hydrophobic |
| C18 | CZ | TYR- 334 | 3.6 | 0 | Hydrophobic |
| C23 | CB | TYR- 334 | 3.73 | 0 | Hydrophobic |
