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
2007-12-20
| Name: | HTH-type transcriptional regulator QacR |
|---|---|
| ID: | QACR_STAAM |
| AC: | P0A0N3 |
| Organism: | Staphylococcus aureus |
| Reign: | Bacteria |
| TaxID: | 158878 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 96 % |
| B | 4 % |
| B-Factor: | 22.492 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.354 | 685.125 |
| % Hydrophobic | % Polar |
|---|---|
| 58.62 | 41.38 |
| According to VolSite | |
| HET Code: | ET |
|---|---|
| Formula: | C21H20N3 |
| Molecular weight: | 314.404 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.07 % |
| Polar Surface area: | 55.92 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 36.9108 | -9.81183 | 9.35904 |
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 | CB | SER- 86 | 3.94 | 0 | Hydrophobic |
| C3 | CG | GLN- 90 | 4.19 | 0 | Hydrophobic |
| C22 | CD1 | ILE- 99 | 4.02 | 0 | Hydrophobic |
| C17 | CG2 | ILE- 99 | 4.26 | 0 | Hydrophobic |
| C18 | CE | MET- 116 | 3.33 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 119 | 4.47 | 0 | Hydrophobic |
| C7 | CG | GLU- 120 | 4.18 | 0 | Hydrophobic |
| C20 | CG | GLU- 120 | 3.68 | 0 | Hydrophobic |
| C19 | CG | GLU- 120 | 3.43 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 123 | 4 | 0 | Aromatic Face/Face |
| DuAr | DuAr | TYR- 123 | 3.96 | 0 | Aromatic Face/Face |
| DuAr | DuAr | TYR- 123 | 3.96 | 0 | Aromatic Face/Face |
| C13 | CB | TYR- 123 | 4.19 | 0 | Hydrophobic |
| C10 | CB | TYR- 123 | 3.76 | 0 | Hydrophobic |
| C12 | CB | TYR- 123 | 3.89 | 0 | Hydrophobic |
| C9 | CB | ALA- 153 | 4.12 | 0 | Hydrophobic |
| N24 | OD1 | ASN- 154 | 3.39 | 133.51 | H-Bond (Ligand Donor) |
| C9 | CB | ASN- 157 | 3.99 | 0 | Hydrophobic |
