sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
1997-11-24
| Name: | Aldose reductase |
|---|---|
| ID: | ALDR_HUMAN |
| AC: | P15121 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 1.1.1.21 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 11.363 |
|---|---|
| Number of residues: | 17 |
| Including | |
| Standard Amino Acids: | 15 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.738 | 610.875 |
| % Hydrophobic | % Polar |
|---|---|
| 48.07 | 51.93 |
| According to VolSite | |
| HET Code: | ALR |
|---|---|
| Formula: | C14H8NO4 |
| Molecular weight: | 254.218 g/mol |
| DrugBank ID: | DB02020 |
| Buried Surface Area: | 41.01 % |
| Polar Surface area: | 77.51 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 20.8336 | 24.7304 | 58.4226 |
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 |
| C18 | CE1 | PHE- 122 | 3.2 | 0 | Hydrophobic |
| O27 | N | ALA- 299 | 3.02 | 141.86 | H-Bond (Protein Donor) |
| O5 | N | LEU- 300 | 3.02 | 150.42 | H-Bond (Protein Donor) |
| C9 | CD2 | LEU- 300 | 4.29 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 300 | 3.72 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 300 | 3.72 | 0 | Hydrophobic |
| O24 | N | LEU- 301 | 2.87 | 169.85 | H-Bond (Protein Donor) |
