sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.610 Å
X-ray
2004-07-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.580 | 7.580 | 7.580 | 0.000 | 7.580 | 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: | 28.534 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.024 | 702.000 |
| % Hydrophobic | % Polar |
|---|---|
| 49.04 | 50.96 |
| According to VolSite | |
| HET Code: | CP0 |
|---|---|
| Formula: | C33H39N4O6 |
| Molecular weight: | 587.686 g/mol |
| DrugBank ID: | DB00762 |
| Buried Surface Area: | 47.79 % |
| Polar Surface area: | 113.71 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 7 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -18.8544 | 111.879 | 40.0251 |
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 |
| C31 | CZ | TYR- 70 | 3.36 | 0 | Hydrophobic |
| C32 | CG | GLN- 74 | 4.07 | 0 | Hydrophobic |
| C27 | CE3 | TRP- 84 | 3.45 | 0 | Hydrophobic |
| C30 | CZ3 | TRP- 84 | 3.85 | 0 | Hydrophobic |
| C5 | CB | TRP- 279 | 4.04 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 279 | 3.78 | 0 | Aromatic Face/Face |
| DuAr | DuAr | TRP- 279 | 3.78 | 0 | Aromatic Face/Face |
| C20 | CD1 | LEU- 282 | 4.13 | 0 | Hydrophobic |
| O23 | O | PHE- 284 | 3.21 | 151.18 | H-Bond (Ligand Donor) |
| C33 | CB | ASP- 285 | 3.78 | 0 | Hydrophobic |
| C36 | CD2 | PHE- 330 | 3.57 | 0 | Hydrophobic |
| C36 | CZ | PHE- 331 | 4.08 | 0 | Hydrophobic |
