sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2000-08-08
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.890 | 9.890 | 9.890 | 0.000 | 9.890 | 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: | 26.108 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.113 | 664.875 |
| % Hydrophobic | % Polar |
|---|---|
| 47.72 | 52.28 |
| According to VolSite | |
| HET Code: | HUX |
|---|---|
| Formula: | C18H20ClN2 |
| Molecular weight: | 299.818 g/mol |
| DrugBank ID: | DB04114 |
| Buried Surface Area: | 77.58 % |
| Polar Surface area: | 40.15 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 4.39738 | 68.6326 | 65.5042 |
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 |
| C5 | CH2 | TRP- 84 | 4.13 | 0 | Hydrophobic |
| C14 | CB | TRP- 84 | 3.83 | 0 | Hydrophobic |
| C11 | CE3 | TRP- 84 | 3.76 | 0 | Hydrophobic |
| C18 | CE2 | TYR- 121 | 3.83 | 0 | Hydrophobic |
| C6 | CB | SER- 200 | 4.2 | 0 | Hydrophobic |
| C10 | CZ | PHE- 290 | 3.76 | 0 | Hydrophobic |
| CL1 | CD1 | PHE- 330 | 3.84 | 0 | Hydrophobic |
| C15 | CZ | PHE- 330 | 3.49 | 0 | Hydrophobic |
| C2 | CB | PHE- 330 | 3.97 | 0 | Hydrophobic |
| C18 | CE2 | PHE- 330 | 4 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 330 | 3.56 | 0 | Aromatic Face/Face |
| C10 | CZ | PHE- 331 | 3.84 | 0 | Hydrophobic |
| CL1 | CE2 | TRP- 432 | 3.39 | 0 | Hydrophobic |
| CL1 | CE | MET- 436 | 3.5 | 0 | Hydrophobic |
| C2 | CG2 | ILE- 439 | 3.78 | 0 | Hydrophobic |
| CL1 | CG2 | ILE- 439 | 3.91 | 0 | Hydrophobic |
| N1 | O | HIS- 440 | 2.91 | 173.92 | H-Bond (Ligand Donor) |
| N2 | O | HOH- 2077 | 2.96 | 151.15 | H-Bond (Ligand Donor) |
