sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 Å
X-ray
2002-07-30
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.100 | 9.100 | 9.100 | 0.000 | 9.100 | 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: | 28.076 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.118 | 627.750 |
| % Hydrophobic | % Polar |
|---|---|
| 53.23 | 46.77 |
| According to VolSite | |
| HET Code: | E10 |
|---|---|
| Formula: | C28H44N4O2 |
| Molecular weight: | 468.675 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.66 % |
| Polar Surface area: | 91.41 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 13 |
| X | Y | Z |
|---|---|---|
| 2.52738 | 63.6505 | 68.4285 |
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 |
| C63 | CZ | TYR- 70 | 3.56 | 0 | Hydrophobic |
| C64 | CE2 | TYR- 70 | 4.02 | 0 | Hydrophobic |
| C36 | CZ3 | TRP- 84 | 3.8 | 0 | Hydrophobic |
| C38 | CE2 | TRP- 84 | 4.49 | 0 | Hydrophobic |
| C39 | CZ2 | TRP- 84 | 3.88 | 0 | Hydrophobic |
| O35 | N | GLY- 117 | 3.3 | 136.9 | H-Bond (Protein Donor) |
| C66 | CZ | TYR- 121 | 4.35 | 0 | Hydrophobic |
| O35 | OH | TYR- 130 | 2.73 | 165.57 | H-Bond (Protein Donor) |
| C63 | CE2 | TRP- 279 | 3.7 | 0 | Hydrophobic |
| C14 | CE3 | TRP- 279 | 3.46 | 0 | Hydrophobic |
| C65 | CZ2 | TRP- 279 | 3.89 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 282 | 4.07 | 0 | Hydrophobic |
| O7 | N | PHE- 288 | 2.67 | 173.15 | H-Bond (Protein Donor) |
| C38 | CE2 | PHE- 330 | 3.88 | 0 | Hydrophobic |
| C69 | CD1 | PHE- 330 | 3.56 | 0 | Hydrophobic |
| C70 | CE1 | PHE- 330 | 4.16 | 0 | Hydrophobic |
| C67 | CD2 | PHE- 331 | 4.36 | 0 | Hydrophobic |
| C68 | CE2 | PHE- 331 | 3.43 | 0 | Hydrophobic |
| C64 | CD2 | TYR- 334 | 4.27 | 0 | Hydrophobic |
| C66 | CD2 | TYR- 334 | 4.16 | 0 | Hydrophobic |
| C67 | CB | TYR- 334 | 3.97 | 0 | Hydrophobic |
| C69 | CG | TYR- 334 | 4.47 | 0 | Hydrophobic |
| N2 | O | HOH- 2218 | 2.67 | 172.64 | H-Bond (Ligand Donor) |
