sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.500 Å
X-ray
2006-02-09
| 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: | 16.647 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 3 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.209 | 364.500 |
| % Hydrophobic | % Polar |
|---|---|
| 74.07 | 25.93 |
| According to VolSite | |
| HET Code: | TOL |
|---|---|
| Formula: | C16H13F3NO3S |
| Molecular weight: | 356.340 g/mol |
| DrugBank ID: | DB02383 |
| Buried Surface Area: | 76.05 % |
| Polar Surface area: | 84.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 16.6456 | -7.8365 | 16.6647 |
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 |
| C14 | CH2 | TRP- 20 | 3.61 | 0 | Hydrophobic |
| C15 | CE2 | TRP- 20 | 3.35 | 0 | Hydrophobic |
| C15 | CE1 | TYR- 48 | 3.92 | 0 | Hydrophobic |
| O2 | OH | TYR- 48 | 2.6 | 163.17 | H-Bond (Protein Donor) |
| C4 | SG | CYS- 80 | 4.44 | 0 | Hydrophobic |
| O2 | NE2 | HIS- 110 | 2.63 | 154.42 | H-Bond (Protein Donor) |
| C4 | CD2 | TRP- 111 | 3.57 | 0 | Hydrophobic |
| O3 | NE1 | TRP- 111 | 2.86 | 158.28 | H-Bond (Protein Donor) |
| F3 | CE2 | PHE- 115 | 3.97 | 0 | Hydrophobic |
| C4 | CZ | PHE- 115 | 3.53 | 0 | Hydrophobic |
| F2 | CZ | PHE- 115 | 3.5 | 0 | Hydrophobic |
| F3 | CD1 | PHE- 122 | 3.51 | 0 | Hydrophobic |
| C11 | CD1 | PHE- 122 | 3.45 | 0 | Hydrophobic |
| F2 | CG1 | VAL- 130 | 3.31 | 0 | Hydrophobic |
| C14 | CH2 | TRP- 219 | 3.85 | 0 | Hydrophobic |
| C14 | SG | CYS- 298 | 3.99 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 300 | 4.36 | 0 | Hydrophobic |
| C3 | CG | LEU- 300 | 3.79 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 300 | 3.82 | 0 | Hydrophobic |
| F1 | CD1 | LEU- 300 | 3.65 | 0 | Hydrophobic |
| F1 | CB | SER- 302 | 3.91 | 0 | Hydrophobic |
| F2 | CB | SER- 302 | 4.49 | 0 | Hydrophobic |
| F2 | CB | CYS- 303 | 3.91 | 0 | Hydrophobic |
| C4 | SG | CYS- 303 | 3.96 | 0 | Hydrophobic |
| C15 | C4N | NAP- 500 | 3.88 | 0 | Hydrophobic |
