sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.550 Å
X-ray
2012-06-18
| Name: | 1,8-cineole 2-endo-monooxygenase |
|---|---|
| ID: | CINA_CITBR |
| AC: | Q8VQF6 |
| Organism: | Citrobacter braakii |
| Reign: | Bacteria |
| TaxID: | 57706 |
| EC Number: | 1.14.13.156 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 11.668 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.751 | 739.125 |
| % Hydrophobic | % Polar |
|---|---|
| 60.27 | 39.73 |
| According to VolSite | |
| HET Code: | CNL |
|---|---|
| Formula: | C10H18O |
| Molecular weight: | 154.249 g/mol |
| DrugBank ID: | DB03852 |
| Buried Surface Area: | 81.66 % |
| Polar Surface area: | 9.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 8.68591 | 2.88055 | 53.9341 |
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 |
| C3 | CG2 | VAL- 76 | 4.01 | 0 | Hydrophobic |
| C5 | CG2 | THR- 77 | 3.75 | 0 | Hydrophobic |
| C5 | CE2 | TYR- 81 | 3.85 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 88 | 4.19 | 0 | Hydrophobic |
| C3 | CB | ALA- 91 | 3.82 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 234 | 4.27 | 0 | Hydrophobic |
| C7 | CG1 | ILE- 234 | 4.01 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 237 | 4.45 | 0 | Hydrophobic |
| C7 | CB | LEU- 237 | 4.05 | 0 | Hydrophobic |
| O | ND2 | ASN- 242 | 2.82 | 166.74 | H-Bond (Protein Donor) |
| C9 | CB | ALA- 285 | 4.24 | 0 | Hydrophobic |
| C10 | CB | ALA- 285 | 4.15 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 287 | 3.75 | 0 | Hydrophobic |
| C10 | CG | GLN- 385 | 4.28 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 386 | 3.68 | 0 | Hydrophobic |
