sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.910 Å
X-ray
2012-07-27
| Name: | Uncharacterized protein |
|---|---|
| ID: | Q8U2X0_PYRFU |
| AC: | Q8U2X0 |
| Organism: | Pyrococcus furiosus |
| Reign: | Archaea |
| TaxID: | 186497 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 39.538 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.192 | 2568.375 |
| % Hydrophobic | % Polar |
|---|---|
| 58.21 | 41.79 |
| According to VolSite | |
| HET Code: | BNU |
|---|---|
| Formula: | C16H18BrN3O3 |
| Molecular weight: | 380.236 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.27 % |
| Polar Surface area: | 80.29 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -123.258 | 49.1811 | 1.3187 |
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 |
| BR | CG | GLN- 34 | 4.37 | 0 | Hydrophobic |
| OAC | NE2 | GLN- 34 | 2.65 | 138.19 | H-Bond (Protein Donor) |
| NAN | O | ASN- 153 | 3.12 | 139.8 | H-Bond (Ligand Donor) |
| CAL | CB | ASN- 157 | 4.46 | 0 | Hydrophobic |
| CAL | CB | ALA- 172 | 4.28 | 0 | Hydrophobic |
| CAM | CB | ALA- 172 | 3.92 | 0 | Hydrophobic |
| CAR | CB | MET- 173 | 4.13 | 0 | Hydrophobic |
| CAL | CB | MET- 173 | 3.87 | 0 | Hydrophobic |
| BR | CB | MET- 173 | 3.97 | 0 | Hydrophobic |
| OAB | OG1 | THR- 202 | 2.98 | 149.22 | H-Bond (Protein Donor) |
| CAA | CB | SER- 205 | 3.37 | 0 | Hydrophobic |
| CAI | SD | MET- 206 | 3.78 | 0 | Hydrophobic |
| CAU | CE | MET- 206 | 3.61 | 0 | Hydrophobic |
| CAM | CG2 | THR- 209 | 3.59 | 0 | Hydrophobic |
| CAI | CB | THR- 209 | 4.29 | 0 | Hydrophobic |
