sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2009-03-16
| 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 |
|---|---|
| A | 92 % |
| D | 8 % |
| B-Factor: | 11.328 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.203 | 1258.875 |
| % Hydrophobic | % Polar |
|---|---|
| 46.92 | 53.08 |
| According to VolSite | |
| HET Code: | AX8 |
|---|---|
| Formula: | C14H11Cl2N3 |
| Molecular weight: | 292.163 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.66 % |
| Polar Surface area: | 43.84 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 2.30847 | -12.1418 | 16.9909 |
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 |
| CAD | CE2 | PHE- 97 | 3.47 | 0 | Hydrophobic |
| NAA | OD1 | ASP- 161 | 2.72 | 165.86 | H-Bond (Ligand Donor) |
| CAF | CG | MET- 163 | 4.09 | 0 | Hydrophobic |
| CAG | CE | MET- 163 | 4.04 | 0 | Hydrophobic |
| CAD | CB | CYS- 168 | 3.51 | 0 | Hydrophobic |
| CAH | SG | CYS- 168 | 4.06 | 0 | Hydrophobic |
| CAF | SG | CYS- 168 | 3.82 | 0 | Hydrophobic |
| CAE | SG | CYS- 168 | 3.41 | 0 | Hydrophobic |
| CAD | CB | PHE- 171 | 4.04 | 0 | Hydrophobic |
| NAA | O | GLY- 205 | 2.87 | 157.36 | H-Bond (Ligand Donor) |
| CLAC | CG1 | VAL- 206 | 4.05 | 0 | Hydrophobic |
| CAJ | CB | VAL- 206 | 3.71 | 0 | Hydrophobic |
| CLAC | CE3 | TRP- 221 | 3.6 | 0 | Hydrophobic |
| CLAB | CZ3 | TRP- 221 | 3.86 | 0 | Hydrophobic |
| CLAC | CB | LYS- 224 | 4.19 | 0 | Hydrophobic |
| CLAB | CD | LYS- 224 | 3.63 | 0 | Hydrophobic |
| CLAC | CD2 | LEU- 263 | 3.83 | 0 | Hydrophobic |
| CLAB | CD1 | LEU- 263 | 4.1 | 0 | Hydrophobic |
| CAO | CD2 | LEU- 263 | 3.69 | 0 | Hydrophobic |
| CLAB | CB | HIS- 267 | 4.14 | 0 | Hydrophobic |
| CAG | CB | HIS- 267 | 4.34 | 0 | Hydrophobic |
| CLAB | CB | ALA- 268 | 4.02 | 0 | Hydrophobic |
