sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2015-08-24
| Name: | Enterochelin uptake periplasmic binding protein |
|---|---|
| ID: | Q0P8Q4_CAMJE |
| AC: | Q0P8Q4 |
| Organism: | Campylobacter jejuni subsp. jejuni serotype O:2 |
| Reign: | Bacteria |
| TaxID: | 192222 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 38 % |
| C | 62 % |
| B-Factor: | 36.785 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | FE |
| Ligandability | Volume (Å3) |
|---|---|
| 0.964 | 813.375 |
| % Hydrophobic | % Polar |
|---|---|
| 41.91 | 58.09 |
| According to VolSite | |
| HET Code: | DBS |
|---|---|
| Formula: | C10H10NO6 |
| Molecular weight: | 240.190 g/mol |
| DrugBank ID: | DB02710 |
| Buried Surface Area: | 63.56 % |
| Polar Surface area: | 129.92 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 29.4036 | 28.7987 | 11.0399 |
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 |
| O1 | NZ | LYS- 38 | 2.97 | 126.28 | H-Bond (Protein Donor) |
| O13 | NZ | LYS- 38 | 2.91 | 151.61 | H-Bond (Protein Donor) |
| O10 | NZ | LYS- 38 | 2.95 | 0 | Ionic (Protein Cationic) |
| O13 | O | ASP- 39 | 2.56 | 135.09 | H-Bond (Ligand Donor) |
| C7 | CG1 | VAL- 97 | 4.11 | 0 | Hydrophobic |
| O4 | NE2 | GLN- 98 | 3.28 | 169.16 | H-Bond (Protein Donor) |
| C7 | CG | GLN- 98 | 3.35 | 0 | Hydrophobic |
| O4 | NH1 | ARG- 118 | 3 | 159.99 | H-Bond (Protein Donor) |
| C4 | CD | ARG- 118 | 4.42 | 0 | Hydrophobic |
| O1 | NH2 | ARG- 249 | 2.69 | 146.95 | H-Bond (Protein Donor) |
| O10 | CZ | ARG- 249 | 3 | 0 | Ionic (Protein Cationic) |
| O15 | CZ | ARG- 249 | 3.95 | 0 | Ionic (Protein Cationic) |
| C13 | CD2 | LEU- 253 | 3.28 | 0 | Hydrophobic |
| O4 | FE | FE- 1311 | 1.96 | 0 | Metal Acceptor |
| O1 | FE | FE- 1311 | 2.32 | 0 | Metal Acceptor |
