sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.440 Å
X-ray
2013-02-14
| Name: | Sepiapterin reductase |
|---|---|
| ID: | SPRE_HUMAN |
| AC: | P35270 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.1.1.153 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 32.965 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.394 | 398.250 |
| % Hydrophobic | % Polar |
|---|---|
| 68.64 | 31.36 |
| According to VolSite | |
| HET Code: | YTZ |
|---|---|
| Formula: | C9H9N3O2S2 |
| Molecular weight: | 255.317 g/mol |
| DrugBank ID: | DB06147 |
| Buried Surface Area: | 67.92 % |
| Polar Surface area: | 121.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| 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 |
|---|---|---|
| -32.9399 | -39.8069 | 16.1114 |
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 |
| N2 | OG | SER- 154 | 2.74 | 155.57 | H-Bond (Ligand Donor) |
| O2 | N | LEU- 155 | 3.01 | 169.23 | H-Bond (Protein Donor) |
| C3 | CB | LEU- 155 | 3.83 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 155 | 4 | 0 | Hydrophobic |
| C3 | SG | CYS- 156 | 3.74 | 0 | Hydrophobic |
| C8 | CB | PRO- 197 | 4.25 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 219 | 4.16 | 0 | Hydrophobic |
