sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 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 |
|---|---|
| D | 100 % |
| B-Factor: | 11.701 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.832 | 742.500 |
| % Hydrophobic | % Polar |
|---|---|
| 46.82 | 53.18 |
| According to VolSite | |
| HET Code: | AX5 |
|---|---|
| Formula: | C11H12N4S |
| Molecular weight: | 232.305 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 71.56 % |
| Polar Surface area: | 103.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -24.0934 | -11.1991 | 23.6179 |
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 | 3.04 | 165.3 | H-Bond (Ligand Donor) |
| DuAr | DuAr | PHE- 97 | 3.96 | 0 | Aromatic Face/Face |
| CAG | CE2 | PHE- 97 | 3.49 | 0 | Hydrophobic |
| NAA | OH | TYR- 174 | 2.93 | 167.64 | H-Bond (Ligand Donor) |
| CAD | CG2 | VAL- 206 | 4.04 | 0 | Hydrophobic |
| CAF | CD2 | LEU- 209 | 3.69 | 0 | Hydrophobic |
| SAL | CG | PRO- 210 | 3.8 | 0 | Hydrophobic |
| CAG | CG | PRO- 210 | 3.59 | 0 | Hydrophobic |
| CAC | CE | MET- 213 | 3.81 | 0 | Hydrophobic |
| N1 | O2D | NAP- 270 | 2.85 | 155.11 | H-Bond (Protein Donor) |
| N3 | O1A | NAP- 270 | 3.19 | 138.02 | H-Bond (Ligand Donor) |
| NAB | O1A | NAP- 270 | 3.03 | 148.42 | H-Bond (Ligand Donor) |
| CAI | C3N | NAP- 270 | 4.24 | 0 | Hydrophobic |
