sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2009-04-11
| Name: | Esterase/lipase |
|---|---|
| ID: | Q0GMU2_9BACT |
| AC: | Q0GMU2 |
| Organism: | uncultured bacterium |
| Reign: | Bacteria |
| TaxID: | 77133 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.708 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.963 | 1728.000 |
| % Hydrophobic | % Polar |
|---|---|
| 54.49 | 45.51 |
| According to VolSite | |
| HET Code: | PMS |
|---|---|
| Formula: | C7H7O3S |
| Molecular weight: | 171.194 g/mol |
| DrugBank ID: | DB03297 |
| Buried Surface Area: | 66.53 % |
| Polar Surface area: | 65.58 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -15.5947 | 18.84 | -6.6459 |
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 |
| C | CE | MET- 33 | 4.07 | 0 | Hydrophobic |
| C6 | CE | MET- 33 | 3.56 | 0 | Hydrophobic |
| DuAr | DuAr | HIS- 86 | 3.73 | 0 | Aromatic Face/Face |
| C3 | CE | MET- 89 | 3.48 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 269 | 3.79 | 0 | Hydrophobic |
| C3 | CB | ALA- 272 | 3.51 | 0 | Hydrophobic |
