sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.460 Å
X-ray
2009-04-01
| Name: | Na(+):neurotransmitter symporter (Snf family) |
|---|---|
| ID: | O67854_AQUAE |
| AC: | O67854 |
| Organism: | Aquifex aeolicus |
| Reign: | Bacteria |
| TaxID: | 224324 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 39.417 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.037 | 270.000 |
| % Hydrophobic | % Polar |
|---|---|
| 57.50 | 42.50 |
| According to VolSite | |
| HET Code: | SFX |
|---|---|
| Formula: | C17H19F3NO |
| Molecular weight: | 310.334 g/mol |
| DrugBank ID: | DB08544 |
| Buried Surface Area: | 60.8 % |
| Polar Surface area: | 25.84 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 26.3282 | 21.0555 | 22.87 |
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 |
| F15 | CB | LEU- 25 | 3.39 | 0 | Hydrophobic |
| F15 | CD1 | LEU- 29 | 3.73 | 0 | Hydrophobic |
| F13 | CB | ARG- 30 | 3.75 | 0 | Hydrophobic |
| C11 | CG | ARG- 30 | 4.36 | 0 | Hydrophobic |
| C10 | CB | ARG- 30 | 4.08 | 0 | Hydrophobic |
| C18 | CG | ARG- 30 | 4.24 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 33 | 4.09 | 0 | Hydrophobic |
| C19 | CG | GLN- 34 | 4.07 | 0 | Hydrophobic |
| F14 | CE1 | TYR- 108 | 3.38 | 0 | Hydrophobic |
| C9 | CD1 | ILE- 111 | 4.06 | 0 | Hydrophobic |
| C8 | CD1 | ILE- 111 | 3.66 | 0 | Hydrophobic |
| F13 | CE2 | PHE- 253 | 3.65 | 0 | Hydrophobic |
| F14 | CZ | PHE- 253 | 3.71 | 0 | Hydrophobic |
| C3 | CB | ALA- 319 | 3.75 | 0 | Hydrophobic |
| C17 | CB | ALA- 319 | 3.59 | 0 | Hydrophobic |
| F15 | CE1 | PHE- 320 | 4.44 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 400 | 4.28 | 0 | Hydrophobic |
| N4 | OD2 | ASP- 401 | 2.85 | 0 | Ionic (Ligand Cationic) |
| C7 | CB | ASP- 404 | 4.46 | 0 | Hydrophobic |
