sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.620 Å
X-ray
2003-11-23
| 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 | 100 % |
| B-Factor: | 55.001 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.164 | 965.250 |
| % Hydrophobic | % Polar |
|---|---|
| 51.75 | 48.25 |
| According to VolSite | |
| HET Code: | PNT |
|---|---|
| Formula: | C19H26N4O2 |
| Molecular weight: | 342.435 g/mol |
| DrugBank ID: | DB00738 |
| Buried Surface Area: | 55.15 % |
| Polar Surface area: | 121.68 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 4 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 10 |
| X | Y | Z |
|---|---|---|
| -63.3942 | -44.6241 | 1.59244 |
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' | CB | LYS- 60 | 3.44 | 0 | Hydrophobic |
| C7 | CZ3 | TRP- 61 | 4 | 0 | Hydrophobic |
| C2' | CB | TRP- 61 | 3.97 | 0 | Hydrophobic |
| C7' | CE3 | TRP- 61 | 3.55 | 0 | Hydrophobic |
| C3 | CB | SER- 86 | 3.31 | 0 | Hydrophobic |
| C10 | CB | THR- 89 | 4.34 | 0 | Hydrophobic |
| C8 | CB | GLU- 90 | 3.52 | 0 | Hydrophobic |
| C8 | CD1 | TYR- 93 | 4.23 | 0 | Hydrophobic |
| C10 | CG | TYR- 93 | 4.02 | 0 | Hydrophobic |
| C7' | CE2 | TYR- 93 | 3.69 | 0 | Hydrophobic |
| C8' | CZ | TYR- 93 | 3.91 | 0 | Hydrophobic |
| N1 | OH | TYR- 127 | 2.83 | 137.27 | H-Bond (Ligand Donor) |
| N2 | O | ALA- 153 | 3.02 | 120.06 | H-Bond (Ligand Donor) |
