sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2007-12-13
| Name: | Pteridine reductase |
|---|---|
| ID: | O76290_TRYBB |
| AC: | O76290 |
| Organism: | Trypanosoma brucei brucei |
| Reign: | Eukaryota |
| TaxID: | 5702 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 100 % |
| B-Factor: | 30.964 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.770 | 739.125 |
| % Hydrophobic | % Polar |
|---|---|
| 52.05 | 47.95 |
| According to VolSite | |
| HET Code: | FOL |
|---|---|
| Formula: | C19H17N7O6 |
| Molecular weight: | 439.382 g/mol |
| DrugBank ID: | DB00158 |
| Buried Surface Area: | 58.66 % |
| Polar Surface area: | 214.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 12 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 3.26953 | 20.6089 | 29.1442 |
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 |
| NA2 | OG | SER- 95 | 2.79 | 143.43 | H-Bond (Ligand Donor) |
| NA2 | O | SER- 95 | 3.41 | 121.76 | H-Bond (Ligand Donor) |
| C16 | SG | CYS- 168 | 3.47 | 0 | Hydrophobic |
| N8 | OH | TYR- 174 | 2.89 | 148.39 | H-Bond (Ligand Donor) |
| C9 | CG1 | VAL- 206 | 4.04 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 209 | 4.31 | 0 | Hydrophobic |
| C13 | CG | PRO- 210 | 3.7 | 0 | Hydrophobic |
| C11 | CE | MET- 213 | 3.43 | 0 | Hydrophobic |
| C12 | CE | MET- 213 | 3.45 | 0 | Hydrophobic |
| CB | CE | MET- 213 | 3.81 | 0 | Hydrophobic |
| NA2 | O2D | NAP- 269 | 3.25 | 123.07 | H-Bond (Ligand Donor) |
| NA2 | O2A | NAP- 269 | 3.31 | 144.63 | H-Bond (Ligand Donor) |
| N3 | O2A | NAP- 269 | 3.18 | 153.16 | H-Bond (Ligand Donor) |
| C9 | C4N | NAP- 269 | 4.11 | 0 | Hydrophobic |
