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
2007-11-21
| Name: | Pheromone-binding protein ASP1 |
|---|---|
| ID: | Q9U9J6_APIME |
| AC: | Q9U9J6 |
| Organism: | Apis mellifera |
| Reign: | Eukaryota |
| TaxID: | 7460 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 50.150 |
|---|---|
| Number of residues: | 15 |
| Including | |
| Standard Amino Acids: | 15 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 2.006 | 894.375 |
| % Hydrophobic | % Polar |
|---|---|
| 74.34 | 25.66 |
| According to VolSite | |
| HET Code: | 9OD |
|---|---|
| Formula: | C10H15O3 |
| Molecular weight: | 183.224 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.05 % |
| Polar Surface area: | 57.2 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 0 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 18.3442 | 11.8721 | -2.44638 |
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 |
| C4 | CG1 | VAL- 9 | 4.3 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 13 | 3.78 | 0 | Hydrophobic |
| C10 | CG | LEU- 52 | 3.97 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 52 | 4.48 | 0 | Hydrophobic |
| C7 | CG | LEU- 52 | 3.88 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 53 | 4 | 0 | Hydrophobic |
| C5 | CD2 | PHE- 56 | 3.83 | 0 | Hydrophobic |
| C4 | CG | PHE- 56 | 4.45 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 58 | 3.88 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 73 | 3.91 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 118 | 3.62 | 0 | Hydrophobic |
| O9 | N | ILE- 119 | 2.94 | 145.5 | H-Bond (Protein Donor) |
| C10 | CB | ILE- 119 | 4.45 | 0 | Hydrophobic |
