sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.850 Å
X-ray
2007-06-25
| 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: | 29.687 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.519 | 391.500 |
| % Hydrophobic | % Polar |
|---|---|
| 54.31 | 45.69 |
| According to VolSite | |
| HET Code: | CXX |
|---|---|
| Formula: | C19H24ClN2 |
| Molecular weight: | 315.860 g/mol |
| DrugBank ID: | DB01242 |
| Buried Surface Area: | 57.2 % |
| Polar Surface area: | 7.68 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 28.141 | 20.9238 | 22.7044 |
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 |
| C8 | CB | LEU- 25 | 3.91 | 0 | Hydrophobic |
| C6 | CB | LEU- 29 | 3.76 | 0 | Hydrophobic |
| C7 | CD1 | LEU- 29 | 4.38 | 0 | Hydrophobic |
| C3 | CG | ARG- 30 | 3.77 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 33 | 3.88 | 0 | Hydrophobic |
| C4 | CB | VAL- 33 | 3.85 | 0 | Hydrophobic |
| C3 | CG | GLN- 34 | 4.34 | 0 | Hydrophobic |
| C9 | CD1 | ILE- 111 | 3.76 | 0 | Hydrophobic |
| C15 | CZ | PHE- 320 | 4.46 | 0 | Hydrophobic |
| C6 | CE1 | PHE- 320 | 3.72 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 400 | 3.86 | 0 | Hydrophobic |
| N2 | OD1 | ASP- 401 | 3.71 | 0 | Ionic (Ligand Cationic) |
| N2 | OD2 | ASP- 401 | 2.62 | 0 | Ionic (Ligand Cationic) |
| N2 | OD2 | ASP- 401 | 2.62 | 157.54 | H-Bond (Ligand Donor) |
| C15 | CB | ASP- 404 | 4.17 | 0 | Hydrophobic |
