sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.650 Å
X-ray
2007-03-31
| 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: | 15.356 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.718 | 310.500 |
| % Hydrophobic | % Polar |
|---|---|
| 65.22 | 34.78 |
| According to VolSite | |
| HET Code: | 393 |
|---|---|
| Formula: | C16H12ClN2O6 |
| Molecular weight: | 363.729 g/mol |
| DrugBank ID: | DB07030 |
| Buried Surface Area: | 77.71 % |
| Polar Surface area: | 124.28 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -17.7847 | 9.36868 | -11.8425 |
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 | CD2 | TRP- 20 | 3.4 | 0 | Hydrophobic |
| C15 | CE2 | TRP- 20 | 3.31 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 47 | 4.04 | 0 | Hydrophobic |
| CL1 | CG1 | VAL- 47 | 4 | 0 | Hydrophobic |
| CL1 | CD1 | TYR- 48 | 3.96 | 0 | Hydrophobic |
| C18 | CE1 | TYR- 48 | 4.15 | 0 | Hydrophobic |
| O20 | OH | TYR- 48 | 2.67 | 165.65 | H-Bond (Protein Donor) |
| C24 | SG | CYS- 80 | 4.21 | 0 | Hydrophobic |
| O20 | NE2 | HIS- 110 | 2.69 | 153.88 | H-Bond (Protein Donor) |
| O21 | NE1 | TRP- 111 | 3.01 | 163.48 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 111 | 3.45 | 0 | Aromatic Face/Face |
| C24 | CB | TRP- 111 | 4.13 | 0 | Hydrophobic |
| C18 | SG | CYS- 298 | 4.2 | 0 | Hydrophobic |
| O4 | N | LEU- 300 | 3.13 | 172.13 | H-Bond (Protein Donor) |
| C6 | CD2 | LEU- 300 | 3.36 | 0 | Hydrophobic |
| C25 | SG | CYS- 303 | 3.72 | 0 | Hydrophobic |
| C18 | C4N | NAP- 500 | 3.66 | 0 | Hydrophobic |
