sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2009-09-06
| Name: | Pteridine reductase, putative |
|---|---|
| ID: | Q581W1_TRYB2 |
| AC: | Q581W1 |
| Organism: | Trypanosoma brucei brucei |
| Reign: | Eukaryota |
| TaxID: | 185431 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 97 % |
| D | 3 % |
| B-Factor: | 39.474 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.454 | 705.375 |
| % Hydrophobic | % Polar |
|---|---|
| 44.98 | 55.02 |
| According to VolSite | |
| HET Code: | AX1 |
|---|---|
| Formula: | C14H9N5O3 |
| Molecular weight: | 295.253 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.69 % |
| Polar Surface area: | 125.52 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 0.883727 | -10.7794 | 46.305 |
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 |
| NAB | OG | SER- 95 | 2.73 | 141.61 | H-Bond (Ligand Donor) |
| DuAr | DuAr | PHE- 97 | 3.48 | 0 | Aromatic Face/Face |
| CAQ | CB | MET- 163 | 4.24 | 0 | Hydrophobic |
| CAH | CB | MET- 163 | 3.52 | 0 | Hydrophobic |
| CAP | CG | MET- 163 | 4.25 | 0 | Hydrophobic |
| CAH | SG | CYS- 168 | 3.45 | 0 | Hydrophobic |
| CAQ | SG | CYS- 168 | 3.88 | 0 | Hydrophobic |
| NAK | OH | TYR- 174 | 2.66 | 151.81 | H-Bond (Ligand Donor) |
| CAF | CG1 | VAL- 206 | 3.56 | 0 | Hydrophobic |
| CAH | CH2 | TRP- 221 | 4.25 | 0 | Hydrophobic |
| NAB | O2A | NAP- 269 | 3.32 | 133.85 | H-Bond (Ligand Donor) |
| NAB | O2D | NAP- 269 | 3.46 | 126.46 | H-Bond (Ligand Donor) |
| NAJ | O2A | NAP- 269 | 2.75 | 164.63 | H-Bond (Ligand Donor) |
