sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2008-07-29
| 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 |
|---|---|
| D | 100 % |
| B-Factor: | 22.929 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.943 | 617.625 |
| % Hydrophobic | % Polar |
|---|---|
| 57.38 | 42.62 |
| According to VolSite | |
| HET Code: | D64 |
|---|---|
| Formula: | C15H14N4 |
| Molecular weight: | 250.298 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 76.44 % |
| Polar Surface area: | 77.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -24.0332 | -14.7061 | 24.0172 |
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 |
| N14 | OG | SER- 95 | 2.87 | 161.39 | H-Bond (Ligand Donor) |
| N14 | O | SER- 95 | 3.11 | 120.5 | H-Bond (Ligand Donor) |
| C2 | CB | PHE- 97 | 4.32 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 97 | 3.85 | 0 | Aromatic Face/Face |
| N7 | OH | TYR- 174 | 2.81 | 170.46 | H-Bond (Ligand Donor) |
| C22 | CB | VAL- 206 | 3.74 | 0 | Hydrophobic |
| CAC | CG1 | VAL- 206 | 3.8 | 0 | Hydrophobic |
| CAC | CD2 | LEU- 209 | 3.58 | 0 | Hydrophobic |
| C25 | CG | PRO- 210 | 3.84 | 0 | Hydrophobic |
| CAC | CE | MET- 213 | 4 | 0 | Hydrophobic |
| CAC | CD2 | TRP- 221 | 3.43 | 0 | Hydrophobic |
| N4 | O2D | NAP- 269 | 2.81 | 154.9 | H-Bond (Protein Donor) |
| N6 | O2A | NAP- 269 | 2.85 | 156.45 | H-Bond (Ligand Donor) |
| N14 | O2A | NAP- 269 | 3.18 | 136.63 | H-Bond (Ligand Donor) |
