sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2015-06-25
| Name: | Probable transcriptional regulator |
|---|---|
| ID: | Q746J7_THET2 |
| AC: | Q746J7 |
| Organism: | Thermus thermophilus |
| Reign: | Bacteria |
| TaxID: | 262724 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 70 % |
| D | 30 % |
| B-Factor: | 66.808 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.298 | 1373.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.68 | 53.32 |
| According to VolSite | |
| HET Code: | 5AD |
|---|---|
| Formula: | C10H13N5O3 |
| Molecular weight: | 251.242 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 43.01 % |
| Polar Surface area: | 119.31 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -28.1853 | -17.1077 | 33.4673 |
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 |
| C2' | CE2 | TRP- 131 | 3.58 | 0 | Hydrophobic |
| C3' | CD2 | TRP- 131 | 3.34 | 0 | Hydrophobic |
| C5' | CZ3 | TRP- 131 | 4.45 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 138 | 3.97 | 0 | Hydrophobic |
| C2' | CG2 | VAL- 138 | 4.01 | 0 | Hydrophobic |
| C3' | CG | GLU- 141 | 4.08 | 0 | Hydrophobic |
| N3 | NE2 | HIS- 142 | 3.22 | 150.43 | H-Bond (Protein Donor) |
