sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2003-04-10
| Name: | Cholinesterase |
|---|---|
| ID: | CHLE_HUMAN |
| AC: | P06276 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.1.1.8 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 23.422 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.096 | 779.625 |
| % Hydrophobic | % Polar |
|---|---|
| 47.19 | 52.81 |
| According to VolSite | |
| HET Code: | BCH |
|---|---|
| Formula: | C9H20NOS |
| Molecular weight: | 190.326 g/mol |
| DrugBank ID: | DB04250 |
| Buried Surface Area: | 57.63 % |
| Polar Surface area: | 42.37 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 0 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 133.521 | 115.388 | 41.1525 |
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 |
| C16 | CB | TRP- 82 | 4.11 | 0 | Hydrophobic |
| N14 | OE1 | GLU- 197 | 3.89 | 0 | Ionic (Ligand Cationic) |
| C19 | CB | ALA- 328 | 3.96 | 0 | Hydrophobic |
| C21 | CE2 | PHE- 329 | 4.28 | 0 | Hydrophobic |
| C20 | CD2 | PHE- 329 | 3.64 | 0 | Hydrophobic |
| C20 | CE1 | TYR- 332 | 3.75 | 0 | Hydrophobic |
