sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2013-04-26
| Name: | Aryldialkylphosphatase |
|---|---|
| ID: | PHP_SULSO |
| AC: | Q97VT7 |
| Organism: | Sulfolobus solfataricus |
| Reign: | Archaea |
| TaxID: | 273057 |
| EC Number: | 3.1.8.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 19.874 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | FE2 |
| Ligandability | Volume (Å3) |
|---|---|
| 1.248 | 921.375 |
| % Hydrophobic | % Polar |
|---|---|
| 46.89 | 53.11 |
| According to VolSite | |
| HET Code: | HT5 |
|---|---|
| Formula: | C14H26NO2S |
| Molecular weight: | 272.427 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 79 % |
| Polar Surface area: | 60.63 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 16.7362 | -18.5048 | -11.8283 |
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 |
| C14 | CG2 | VAL- 27 | 3.71 | 0 | Hydrophobic |
| SD | CD1 | LEU- 72 | 4.31 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 72 | 4.28 | 0 | Hydrophobic |
| O2 | OH | TYR- 97 | 2.86 | 141.96 | H-Bond (Protein Donor) |
| C9 | CD1 | LEU- 226 | 3.96 | 0 | Hydrophobic |
| C1 | CD2 | LEU- 226 | 3.81 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 226 | 4.21 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 228 | 4.31 | 0 | Hydrophobic |
| C9 | CE2 | PHE- 229 | 4.22 | 0 | Hydrophobic |
| C1 | CE2 | PHE- 229 | 4.36 | 0 | Hydrophobic |
| C14 | SG | CYS- 258 | 3.56 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 261 | 3.84 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 261 | 4.39 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 263 | 4.34 | 0 | Hydrophobic |
| C50 | CD1 | ILE- 263 | 3.66 | 0 | Hydrophobic |
| C3 | CG2 | THR- 265 | 3.86 | 0 | Hydrophobic |
| C4 | CB | ALA- 266 | 4.23 | 0 | Hydrophobic |
| C6 | CB | ALA- 266 | 4.25 | 0 | Hydrophobic |
| C8 | CB | TYR- 270 | 3.94 | 0 | Hydrophobic |
| C8 | CB | LYS- 271 | 3.73 | 0 | Hydrophobic |
| C8 | CB | LEU- 274 | 4.46 | 0 | Hydrophobic |
| C3 | CD1 | LEU- 274 | 4.43 | 0 | Hydrophobic |
| C5 | CB | LEU- 274 | 3.84 | 0 | Hydrophobic |
| C5 | CB | ALA- 275 | 3.76 | 0 | Hydrophobic |
| C2 | CH2 | TRP- 278 | 4.39 | 0 | Hydrophobic |
| C4 | CZ3 | TRP- 278 | 3.74 | 0 | Hydrophobic |
