sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.150 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 | 30 % |
| D | 70 % |
| B-Factor: | 42.069 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.992 | 1569.375 |
| % Hydrophobic | % Polar |
|---|---|
| 45.81 | 54.19 |
| According to VolSite | |
| HET Code: | 5AD |
|---|---|
| Formula: | C10H13N5O3 |
| Molecular weight: | 251.242 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 42.6 % |
| 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 |
|---|---|---|
| 4.80917 | 89.1705 | 40.5399 |
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 | 3.56 | 0 | Hydrophobic |
| C3' | CD2 | TRP- 131 | 3.31 | 0 | Hydrophobic |
| C5' | CZ3 | TRP- 131 | 4.44 | 0 | Hydrophobic |
| C1' | CG1 | VAL- 138 | 4.03 | 0 | Hydrophobic |
| C2' | CG2 | VAL- 138 | 4.1 | 0 | Hydrophobic |
| O2' | OE2 | GLU- 141 | 2.54 | 158.86 | H-Bond (Ligand Donor) |
| C3' | CG | GLU- 141 | 4.04 | 0 | Hydrophobic |
