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
1998-03-04
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.480 | 8.480 | 8.480 | 0.000 | 8.480 | 1 |
| 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: | 20.145 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.036 | 729.000 |
| % Hydrophobic | % Polar |
|---|---|
| 46.76 | 53.24 |
| According to VolSite | |
| HET Code: | E20 |
|---|---|
| Formula: | C24H30NO3 |
| Molecular weight: | 380.500 g/mol |
| DrugBank ID: | DB07701 |
| Buried Surface Area: | 58.95 % |
| Polar Surface area: | 39.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 2.78114 | 64.3831 | 67.9714 |
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 |
| DuAr | DuAr | TRP- 84 | 3.88 | 0 | Aromatic Face/Face |
| C19 | CB | TRP- 84 | 3.89 | 0 | Hydrophobic |
| C9 | CZ | TYR- 121 | 4.38 | 0 | Hydrophobic |
| C26 | CE3 | TRP- 279 | 3.78 | 0 | Hydrophobic |
| C28 | CD2 | TRP- 279 | 3.44 | 0 | Hydrophobic |
| C1 | CZ3 | TRP- 279 | 3.43 | 0 | Hydrophobic |
| C26 | CD1 | LEU- 282 | 3.67 | 0 | Hydrophobic |
| C11 | CD1 | PHE- 330 | 3.91 | 0 | Hydrophobic |
| C12 | CG | PHE- 330 | 4.02 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 330 | 4.4 | 0 | Hydrophobic |
| C12 | CE2 | PHE- 331 | 3.52 | 0 | Hydrophobic |
| C10 | CD2 | PHE- 331 | 4.2 | 0 | Hydrophobic |
| C9 | CD2 | TYR- 334 | 3.99 | 0 | Hydrophobic |
| C10 | CG | TYR- 334 | 3.79 | 0 | Hydrophobic |
| C11 | CD1 | TYR- 334 | 4.19 | 0 | Hydrophobic |
| C16 | CZ | TYR- 334 | 4.18 | 0 | Hydrophobic |
