sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
1999-07-29
| Name: | Purine nucleoside phosphorylase |
|---|---|
| ID: | PUNA_CELSP |
| AC: | P81989 |
| Organism: | Cellulomonas sp |
| Reign: | Bacteria |
| TaxID: | 40001 |
| EC Number: | 2.4.2.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 96 % |
| C | 4 % |
| B-Factor: | 24.242 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.082 | 870.750 |
| % Hydrophobic | % Polar |
|---|---|
| 48.06 | 51.94 |
| According to VolSite | |
| HET Code: | 8IG |
|---|---|
| Formula: | C5H4IN5O |
| Molecular weight: | 277.023 g/mol |
| DrugBank ID: | DB02985 |
| Buried Surface Area: | 61.8 % |
| Polar Surface area: | 96.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 5.09025 | 9.80175 | -11.0925 |
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 |
| I | CB | SER- 46 | 4.12 | 0 | Hydrophobic |
| N2 | OE1 | GLU- 204 | 2.9 | 138.72 | H-Bond (Ligand Donor) |
| N1 | OE1 | GLU- 204 | 2.63 | 150.81 | H-Bond (Ligand Donor) |
| I | CB | THR- 245 | 3.73 | 0 | Hydrophobic |
