sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.980 Å
X-ray
2007-12-28
| 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 | 84 % |
| B | 16 % |
| B-Factor: | 58.327 |
|---|---|
| Number of residues: | 43 |
| Including | |
| Standard Amino Acids: | 43 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.205 | 1157.625 |
| % Hydrophobic | % Polar |
|---|---|
| 48.69 | 51.31 |
| According to VolSite | |
| HET Code: | DEQ |
|---|---|
| Formula: | C30H40N4 |
| Molecular weight: | 456.665 g/mol |
| DrugBank ID: | DB04209 |
| Buried Surface Area: | 59.11 % |
| Polar Surface area: | 59.8 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 11 |
| X | Y | Z |
|---|---|---|
| -67.2628 | -47.4071 | 6.12074 |
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 |
| C23 | CG | LEU- 54 | 3.84 | 0 | Hydrophobic |
| C25 | CD2 | LEU- 54 | 4.33 | 0 | Hydrophobic |
| C29 | CB | GLU- 57 | 4.44 | 0 | Hydrophobic |
| C21 | CB | GLU- 57 | 3.84 | 0 | Hydrophobic |
| C21 | CB | GLN- 58 | 4.5 | 0 | Hydrophobic |
| C29 | CB | LYS- 60 | 3.83 | 0 | Hydrophobic |
| C29 | CB | TRP- 61 | 4.2 | 0 | Hydrophobic |
| C14 | CB | THR- 89 | 4.2 | 0 | Hydrophobic |
| C15 | CB | THR- 89 | 3.39 | 0 | Hydrophobic |
| C16 | CB | GLU- 90 | 3.65 | 0 | Hydrophobic |
| C20 | CZ | TYR- 93 | 4.24 | 0 | Hydrophobic |
| C29 | CE2 | TYR- 93 | 4.25 | 0 | Hydrophobic |
| N4 | OD1 | ASN- 97 | 3.05 | 135.04 | H-Bond (Ligand Donor) |
| C1 | CG2 | ILE- 99 | 4.45 | 0 | Hydrophobic |
| C27 | CG2 | ILE- 99 | 4.35 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 100 | 3.58 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 100 | 3.78 | 0 | Hydrophobic |
| C6 | CB | TYR- 103 | 4.45 | 0 | Hydrophobic |
| C27 | CD1 | TYR- 103 | 4.48 | 0 | Hydrophobic |
| C30 | CE1 | TYR- 103 | 3.8 | 0 | Hydrophobic |
| C6 | CD2 | TYR- 103 | 3.47 | 0 | Hydrophobic |
| C1 | CB | TYR- 103 | 3.79 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 103 | 3.45 | 0 | Aromatic Face/Face |
| DuAr | DuAr | TYR- 103 | 3.45 | 0 | Aromatic Face/Face |
| C3 | CG2 | THR- 104 | 4.17 | 0 | Hydrophobic |
| C27 | CE | MET- 116 | 4.09 | 0 | Hydrophobic |
| C26 | CE | MET- 116 | 4.01 | 0 | Hydrophobic |
| C25 | CD2 | LEU- 119 | 3.76 | 0 | Hydrophobic |
| C23 | CG | LEU- 119 | 3.89 | 0 | Hydrophobic |
| N4 | O | THR- 161 | 3.15 | 145.38 | H-Bond (Ligand Donor) |
| C8 | CB | PHE- 162 | 4.34 | 0 | Hydrophobic |
| C7 | CD1 | PHE- 162 | 3.44 | 0 | Hydrophobic |
