sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.690 Å
X-ray
2010-10-04
| 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: | 19.175 |
|---|---|
| Number of residues: | 22 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.856 | 398.250 |
| % Hydrophobic | % Polar |
|---|---|
| 69.49 | 30.51 |
| According to VolSite | |
| HET Code: | DOY |
|---|---|
| Formula: | C17H14NO3S |
| Molecular weight: | 312.363 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 53.62 % |
| Polar Surface area: | 85.74 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: | 3 |
| X | Y | Z |
|---|---|---|
| 19.9341 | 10.3228 | -10.4465 |
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 |
| S4 | CZ2 | TRP- 20 | 3.91 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 47 | 4.27 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 47 | 4.31 | 0 | Hydrophobic |
| O19 | OH | TYR- 48 | 2.75 | 157.56 | H-Bond (Protein Donor) |
| C12 | CH2 | TRP- 79 | 3.95 | 0 | Hydrophobic |
| O19 | NE2 | HIS- 110 | 2.7 | 143.85 | H-Bond (Protein Donor) |
| O18 | NE1 | TRP- 111 | 3.01 | 177.83 | H-Bond (Protein Donor) |
| C8 | CB | PHE- 121 | 4.34 | 0 | Hydrophobic |
| C10 | CB | PHE- 122 | 3.78 | 0 | Hydrophobic |
| S4 | CZ3 | TRP- 219 | 3.92 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 300 | 3.6 | 0 | Hydrophobic |
