sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.000 Å
X-ray
2011-10-03
| 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: | 9.743 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.749 | 411.750 |
| % Hydrophobic | % Polar |
|---|---|
| 62.30 | 37.70 |
| According to VolSite | |
| HET Code: | SUZ |
|---|---|
| Formula: | C20H16FO3S |
| Molecular weight: | 355.403 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.38 % |
| Polar Surface area: | 76.41 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -9.44832 | 9.95508 | 17.8179 |
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 |
| C11 | CE2 | TRP- 20 | 3.64 | 0 | Hydrophobic |
| C14 | CE2 | TRP- 20 | 3.45 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 47 | 4.28 | 0 | Hydrophobic |
| F | CG1 | VAL- 47 | 3.72 | 0 | Hydrophobic |
| F | CD1 | TYR- 48 | 3.53 | 0 | Hydrophobic |
| O3 | OH | TYR- 48 | 3.34 | 152.28 | H-Bond (Protein Donor) |
| O3 | NE2 | HIS- 110 | 2.69 | 140.01 | H-Bond (Protein Donor) |
| C9 | CZ2 | TRP- 111 | 3.92 | 0 | Hydrophobic |
| C1 | CB | PHE- 122 | 3.29 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 122 | 3.95 | 0 | Aromatic Face/Face |
| C1 | CD2 | LEU- 124 | 4.11 | 0 | Hydrophobic |
| C9 | CH2 | TRP- 219 | 3.69 | 0 | Hydrophobic |
| C11 | SG | CYS- 298 | 4.46 | 0 | Hydrophobic |
| C9 | SG | CYS- 298 | 3.62 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 300 | 4.08 | 0 | Hydrophobic |
| C3 | CB | SER- 302 | 4.44 | 0 | Hydrophobic |
| C1 | CB | SER- 302 | 4.45 | 0 | Hydrophobic |
| C11 | C4N | NAP- 400 | 3.47 | 0 | Hydrophobic |
