sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 Å
X-ray
2009-01-21
| Name: | HTH-type transcriptional regulator TsaR |
|---|---|
| ID: | TSAR_COMTE |
| AC: | P94678 |
| Organism: | Comamonas testosteroni |
| Reign: | Bacteria |
| TaxID: | 285 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 18.901 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.546 | 685.125 |
| % Hydrophobic | % Polar |
|---|---|
| 63.05 | 36.95 |
| According to VolSite | |
| HET Code: | TSU |
|---|---|
| Formula: | C7H7O3S |
| Molecular weight: | 171.194 g/mol |
| DrugBank ID: | DB03120 |
| Buried Surface Area: | 51.3 % |
| 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: | 1 |
| X | Y | Z |
|---|---|---|
| -4.548 | 31.1091 | 73.0164 |
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 |
| O3 | N | ALA- 101 | 2.85 | 156.19 | H-Bond (Protein Donor) |
| C4 | CE | MET- 129 | 4 | 0 | Hydrophobic |
| C5 | SD | MET- 129 | 3.63 | 0 | Hydrophobic |
| C6 | CE | MET- 129 | 3.23 | 0 | Hydrophobic |
| O1 | N | ALA- 148 | 3.45 | 151.93 | H-Bond (Protein Donor) |
| C2 | CB | ALA- 148 | 3.74 | 0 | Hydrophobic |
| C3 | CG1 | VAL- 168 | 4.21 | 0 | Hydrophobic |
| C7 | CB | ALA- 197 | 3.68 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 204 | 3.27 | 0 | Hydrophobic |
| C1 | CG | PRO- 243 | 3.88 | 0 | Hydrophobic |
| C2 | CB | PRO- 268 | 4.14 | 0 | Hydrophobic |
| C3 | CG | PRO- 268 | 3.89 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 270 | 4.42 | 0 | Hydrophobic |
