sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2006-03-12
| Name: | HTH-type transcriptional regulator QacR |
|---|---|
| ID: | QACR_STAAU |
| AC: | P0A0N4 |
| Organism: | Staphylococcus aureus |
| Reign: | Bacteria |
| TaxID: | 1280 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 76 % |
| B | 24 % |
| B-Factor: | 69.889 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.170 | 931.500 |
| % Hydrophobic | % Polar |
|---|---|
| 52.17 | 47.83 |
| According to VolSite | |
| HET Code: | BRN |
|---|---|
| Formula: | C14H17N7 |
| Molecular weight: | 283.332 g/mol |
| DrugBank ID: | DB03608 |
| Buried Surface Area: | 62.96 % |
| Polar Surface area: | 139.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 5 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -72.1873 | -45.965 | 7.78829 |
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 |
| C5 | CG2 | ILE- 99 | 4.44 | 0 | Hydrophobic |
| C2 | CE1 | TYR- 103 | 3.38 | 0 | Hydrophobic |
| C6' | CG | GLU- 120 | 3.87 | 0 | Hydrophobic |
| C4' | CB | GLU- 120 | 3.53 | 0 | Hydrophobic |
| C7' | OE1 | GLU- 120 | 3.79 | 0 | Ionic (Ligand Cationic) |
| NA' | OE1 | GLU- 120 | 2.87 | 156.85 | H-Bond (Ligand Donor) |
| C2' | CB | TYR- 123 | 4.29 | 0 | Hydrophobic |
| C2' | CG1 | ILE- 124 | 4.23 | 0 | Hydrophobic |
| C3' | CD1 | ILE- 124 | 3.53 | 0 | Hydrophobic |
| C3' | CB | ALA- 153 | 4.35 | 0 | Hydrophobic |
| C2 | CD1 | PHE- 162 | 3.35 | 0 | Hydrophobic |
| C5' | CB | PHE- 162 | 3.75 | 0 | Hydrophobic |
