sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.350 Å
X-ray
2001-11-07
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.480 | 6.480 | 6.480 | 0.000 | 6.480 | 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: | 34.126 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.158 | 577.125 |
| % Hydrophobic | % Polar |
|---|---|
| 52.05 | 47.95 |
| According to VolSite | |
| HET Code: | HUB |
|---|---|
| Formula: | C16H21N2O |
| Molecular weight: | 257.351 g/mol |
| DrugBank ID: | DB03348 |
| Buried Surface Area: | 74.29 % |
| Polar Surface area: | 45.71 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 3.29805 | 67.4127 | 63.3663 |
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 |
| C9 | CE2 | TRP- 84 | 3.69 | 0 | Hydrophobic |
| C13 | CZ | TYR- 121 | 4.41 | 0 | Hydrophobic |
| C15 | CE2 | TYR- 121 | 3.63 | 0 | Hydrophobic |
| O1 | OH | TYR- 130 | 2.71 | 157.1 | H-Bond (Protein Donor) |
| C6 | CB | SER- 200 | 4.04 | 0 | Hydrophobic |
| C15 | CZ | PHE- 290 | 3.63 | 0 | Hydrophobic |
| C9 | CE1 | PHE- 330 | 3.95 | 0 | Hydrophobic |
| C13 | CE2 | PHE- 330 | 4.32 | 0 | Hydrophobic |
| C15 | CE2 | PHE- 331 | 4.1 | 0 | Hydrophobic |
| N1 | O | HOH- 2081 | 2.98 | 175.05 | H-Bond (Ligand Donor) |
