sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2009-03-20
| 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 |
|---|---|
| B | 7 % |
| C | 93 % |
| B-Factor: | 36.372 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.993 | 877.500 |
| % Hydrophobic | % Polar |
|---|---|
| 53.08 | 46.92 |
| According to VolSite | |
| HET Code: | VGF |
|---|---|
| Formula: | C20H15Cl2N3 |
| Molecular weight: | 368.259 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.73 % |
| Polar Surface area: | 43.84 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -1.1538 | 18.9892 | 26.589 |
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 |
| CAG | CE2 | PHE- 97 | 3.4 | 0 | Hydrophobic |
| NAA | OD1 | ASP- 161 | 2.68 | 168.71 | H-Bond (Ligand Donor) |
| CAK | CE | MET- 163 | 3.96 | 0 | Hydrophobic |
| CAJ | CG | MET- 163 | 3.86 | 0 | Hydrophobic |
| CAM | SG | CYS- 168 | 3.93 | 0 | Hydrophobic |
| CAG | CB | CYS- 168 | 3.48 | 0 | Hydrophobic |
| CAJ | SG | CYS- 168 | 3.8 | 0 | Hydrophobic |
| CAL | SG | CYS- 168 | 3.33 | 0 | Hydrophobic |
| CAG | CB | PHE- 171 | 4.01 | 0 | Hydrophobic |
| CAG | CD2 | PHE- 171 | 3.45 | 0 | Hydrophobic |
| NAA | O | GLY- 205 | 3.02 | 159.24 | H-Bond (Ligand Donor) |
| CAO | CG1 | VAL- 206 | 4.41 | 0 | Hydrophobic |
| CAN | CG1 | VAL- 206 | 3.45 | 0 | Hydrophobic |
| CLAC | CG2 | VAL- 206 | 3.67 | 0 | Hydrophobic |
| CAD | CD2 | LEU- 209 | 3.98 | 0 | Hydrophobic |
| CAD | CE | MET- 213 | 4.18 | 0 | Hydrophobic |
| CLAC | CE3 | TRP- 221 | 3.38 | 0 | Hydrophobic |
| CLAB | CZ3 | TRP- 221 | 3.65 | 0 | Hydrophobic |
| CLAC | CD | LYS- 224 | 4.23 | 0 | Hydrophobic |
| CLAB | CD | LYS- 224 | 3.91 | 0 | Hydrophobic |
| CLAC | CD2 | LEU- 263 | 3.95 | 0 | Hydrophobic |
| CLAB | CD1 | LEU- 263 | 4.02 | 0 | Hydrophobic |
| CAS | CD2 | LEU- 263 | 3.59 | 0 | Hydrophobic |
| CLAB | CB | HIS- 267 | 4.02 | 0 | Hydrophobic |
| CAK | CB | HIS- 267 | 4.29 | 0 | Hydrophobic |
| CLAB | CB | ALA- 268 | 4.27 | 0 | Hydrophobic |
