sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2008-03-06
| Name: | Virulence sensor histidine kinase PhoQ |
|---|---|
| ID: | PHOQ_SALTY |
| AC: | P0DM80 |
| Organism: | Salmonella typhimurium |
| Reign: | Bacteria |
| TaxID: | 99287 |
| EC Number: | 2.7.13.3 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 85 % |
| B | 15 % |
| B-Factor: | 66.757 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.509 | 607.500 |
| % Hydrophobic | % Polar |
|---|---|
| 49.44 | 50.56 |
| According to VolSite | |
| HET Code: | RDC |
|---|---|
| Formula: | C18H16ClO6 |
| Molecular weight: | 363.769 g/mol |
| DrugBank ID: | DB03758 |
| Buried Surface Area: | 54.07 % |
| Polar Surface area: | 99.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 62.6451 | 5.97264 | 22.3428 |
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 |
| C8 | CE2 | TYR- 394 | 4.21 | 0 | Hydrophobic |
| CL1 | CD2 | TYR- 394 | 3.87 | 0 | Hydrophobic |
| C5 | CB | TYR- 394 | 3.41 | 0 | Hydrophobic |
| DuAr | DuAr | TYR- 394 | 3.84 | 0 | Aromatic Face/Face |
| O4 | OD2 | ASP- 416 | 3.01 | 156.03 | H-Bond (Ligand Donor) |
| CL1 | CG2 | ILE- 421 | 4.09 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 421 | 3.79 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 445 | 3.76 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 447 | 3.63 | 0 | Hydrophobic |
| C17 | CG | LEU- 447 | 3.59 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 467 | 4.49 | 0 | Hydrophobic |
| C5 | CB | ALA- 471 | 3.64 | 0 | Hydrophobic |
| C16 | CE | MET- 473 | 4.45 | 0 | Hydrophobic |
