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
2011-05-18
| 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: | 9.585 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.621 | 509.625 |
| % Hydrophobic | % Polar |
|---|---|
| 52.98 | 47.02 |
| According to VolSite | |
| HET Code: | TLT |
|---|---|
| Formula: | C15H14NO3 |
| Molecular weight: | 256.277 g/mol |
| DrugBank ID: | DB00500 |
| Buried Surface Area: | 47.09 % |
| Polar Surface area: | 62.13 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -8.85626 | 9.64568 | 18.0027 |
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 |
| C5 | CE2 | TRP- 20 | 3.42 | 0 | Hydrophobic |
| C7 | CE2 | TRP- 20 | 4.06 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 47 | 4.17 | 0 | Hydrophobic |
| O3 | OH | TYR- 48 | 2.89 | 159.78 | H-Bond (Protein Donor) |
| C5 | CE1 | TYR- 48 | 4.31 | 0 | Hydrophobic |
| C7 | CE1 | TYR- 48 | 4.29 | 0 | Hydrophobic |
| O3 | NE2 | HIS- 110 | 2.74 | 145.25 | H-Bond (Protein Donor) |
| O2 | NE1 | TRP- 111 | 2.92 | 153.92 | H-Bond (Protein Donor) |
| C10 | CE1 | PHE- 122 | 3.38 | 0 | Hydrophobic |
| C5 | SG | CYS- 298 | 4.35 | 0 | Hydrophobic |
| C5 | C4N | NAP- 316 | 3.87 | 0 | Hydrophobic |
