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
2012-05-01
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.690 | 7.840 | 7.690 | 0.190 | 8.140 | 5 |
| Name: | Acetylcholinesterase |
|---|---|
| ID: | ACES_HUMAN |
| AC: | P22303 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.1.1.7 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 27.770 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.147 | 644.625 |
| % Hydrophobic | % Polar |
|---|---|
| 51.83 | 48.17 |
| According to VolSite | |
| HET Code: | E20 |
|---|---|
| Formula: | C24H30NO3 |
| Molecular weight: | 380.500 g/mol |
| DrugBank ID: | DB07701 |
| Buried Surface Area: | 60.75 % |
| 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 |
|---|---|---|
| 10.9455 | -56.5515 | -23.4679 |
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 |
| C28 | CZ | TYR- 72 | 3.55 | 0 | Hydrophobic |
| C19 | CB | TRP- 86 | 4.08 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 86 | 3.84 | 0 | Aromatic Face/Face |
| C9 | CZ | TYR- 124 | 4.08 | 0 | Hydrophobic |
| C9 | CH2 | TRP- 286 | 4.11 | 0 | Hydrophobic |
| C28 | CE2 | TRP- 286 | 3.62 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 286 | 3.84 | 0 | Aromatic Face/Face |
| O24 | N | PHE- 295 | 2.92 | 159.94 | H-Bond (Protein Donor) |
| C8 | CE1 | PHE- 297 | 4.24 | 0 | Hydrophobic |
| C16 | CD1 | TYR- 337 | 3.62 | 0 | Hydrophobic |
| C8 | CE2 | PHE- 338 | 4.38 | 0 | Hydrophobic |
| C10 | CD2 | PHE- 338 | 3.79 | 0 | Hydrophobic |
| C11 | CE2 | PHE- 338 | 3.85 | 0 | Hydrophobic |
| C10 | CD2 | TYR- 341 | 3.69 | 0 | Hydrophobic |
| C12 | CZ | TYR- 341 | 3.93 | 0 | Hydrophobic |
| C5 | CB | TYR- 341 | 4.04 | 0 | Hydrophobic |
| C9 | CD1 | TYR- 341 | 3.68 | 0 | Hydrophobic |
| C16 | CE2 | TYR- 341 | 3.94 | 0 | Hydrophobic |
| N14 | O | HOH- 765 | 2.91 | 149.71 | H-Bond (Ligand Donor) |
