sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.020 Å
X-ray
2015-03-18
| 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: | 8.095 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.731 | 347.625 |
| % Hydrophobic | % Polar |
|---|---|
| 63.11 | 36.89 |
| According to VolSite | |
| HET Code: | 53N |
|---|---|
| Formula: | C13H10NO4S |
| Molecular weight: | 276.288 g/mol |
| DrugBank ID: | DB07139 |
| Buried Surface Area: | 84.8 % |
| Polar Surface area: | 114.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 65.2095 | -5.90147 | 37.6961 |
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 |
| C10 | CZ2 | TRP- 20 | 3.45 | 0 | Hydrophobic |
| C11 | CE2 | TRP- 20 | 3.63 | 0 | Hydrophobic |
| C11 | CE1 | TYR- 48 | 4.43 | 0 | Hydrophobic |
| O13 | OH | TYR- 48 | 2.71 | 159.04 | H-Bond (Protein Donor) |
| C18 | SG | CYS- 80 | 4.02 | 0 | Hydrophobic |
| O13 | NE2 | HIS- 110 | 2.77 | 150.94 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 111 | 3.4 | 0 | Aromatic Face/Face |
| C18 | CB | TRP- 111 | 3.96 | 0 | Hydrophobic |
| C11 | SG | CYS- 298 | 4.19 | 0 | Hydrophobic |
| O4 | N | LEU- 300 | 2.99 | 174.1 | H-Bond (Protein Donor) |
| C6 | CD1 | LEU- 300 | 3.49 | 0 | Hydrophobic |
| C19 | SG | CYS- 303 | 3.64 | 0 | Hydrophobic |
| C11 | C4N | NAP- 401 | 3.53 | 0 | Hydrophobic |
