sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.840 Å
X-ray
2015-02-06
| Name: | Transcriptional regulator of ftsQAZ gene cluster |
|---|---|
| ID: | Q8XBD0_ECO57 |
| AC: | Q8XBD0 |
| Organism: | Escherichia coli O157:H7 |
| Reign: | Bacteria |
| TaxID: | 83334 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 79.263 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.480 | 344.250 |
| % Hydrophobic | % Polar |
|---|---|
| 70.59 | 29.41 |
| According to VolSite | |
| HET Code: | LAE |
|---|---|
| Formula: | C12H19NO4 |
| Molecular weight: | 241.284 g/mol |
| DrugBank ID: | DB08081 |
| Buried Surface Area: | 73.12 % |
| Polar Surface area: | 72.47 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 12.5214 | 19.6781 | 7.11912 |
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 |
| C14 | CB | SER- 43 | 4.04 | 0 | Hydrophobic |
| C19 | CB | CYS- 45 | 4.36 | 0 | Hydrophobic |
| C28 | CE2 | PHE- 59 | 3.65 | 0 | Hydrophobic |
| C22 | CD2 | PHE- 59 | 3.97 | 0 | Hydrophobic |
| O10 | NE1 | TRP- 67 | 3.16 | 178.81 | H-Bond (Protein Donor) |
| C28 | CG1 | VAL- 68 | 3.99 | 0 | Hydrophobic |
| C18 | CZ | TYR- 71 | 4.05 | 0 | Hydrophobic |
| C22 | CE1 | TYR- 71 | 3.86 | 0 | Hydrophobic |
| C28 | CD1 | TYR- 71 | 3.68 | 0 | Hydrophobic |
| C22 | CD2 | LEU- 77 | 4.16 | 0 | Hydrophobic |
| N11 | OD2 | ASP- 80 | 3.45 | 157.03 | H-Bond (Ligand Donor) |
| C5 | CG2 | VAL- 82 | 3.77 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 82 | 4.48 | 0 | Hydrophobic |
| C5 | CH2 | TRP- 95 | 3.86 | 0 | Hydrophobic |
| C4 | CE1 | PHE- 100 | 4.32 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 106 | 3.91 | 0 | Hydrophobic |
| C14 | CB | SER- 134 | 3.78 | 0 | Hydrophobic |
