sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.050 Å
X-ray
2004-04-28
| 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: | 9.065 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.030 | 384.750 |
| % Hydrophobic | % Polar |
|---|---|
| 65.79 | 34.21 |
| According to VolSite | |
| HET Code: | ID5 |
|---|---|
| Formula: | C17H9F4N2O4S |
| Molecular weight: | 413.323 g/mol |
| DrugBank ID: | DB02834 |
| Buried Surface Area: | 82.63 % |
| Polar Surface area: | 119.59 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -8.96746 | 3.36968 | 5.9645 |
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 |
| F9 | CE2 | TRP- 20 | 4.34 | 0 | Hydrophobic |
| C20 | CE3 | TRP- 20 | 3.24 | 0 | Hydrophobic |
| C2 | CE2 | TRP- 20 | 3.38 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 47 | 4.26 | 0 | Hydrophobic |
| F9 | CG1 | VAL- 47 | 3.58 | 0 | Hydrophobic |
| F9 | CD1 | TYR- 48 | 3.5 | 0 | Hydrophobic |
| C20 | CE1 | TYR- 48 | 4.47 | 0 | Hydrophobic |
| O33 | OH | TYR- 48 | 3.42 | 150.47 | H-Bond (Protein Donor) |
| F14 | CH2 | TRP- 79 | 3.43 | 0 | Hydrophobic |
| S22 | CH2 | TRP- 79 | 4.16 | 0 | Hydrophobic |
| F14 | SG | CYS- 80 | 3.34 | 0 | Hydrophobic |
| O33 | NE2 | HIS- 110 | 2.85 | 141.23 | H-Bond (Protein Donor) |
| F8 | CE3 | TRP- 111 | 3.86 | 0 | Hydrophobic |
| S22 | CE2 | TRP- 111 | 3.58 | 0 | Hydrophobic |
| F23 | CZ3 | TRP- 111 | 3.63 | 0 | Hydrophobic |
| C28 | CB | TRP- 111 | 4.05 | 0 | Hydrophobic |
| C27 | CD2 | TRP- 111 | 3.86 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 111 | 3.45 | 0 | Aromatic Face/Face |
| F8 | CG2 | THR- 113 | 3.7 | 0 | Hydrophobic |
| C28 | CB | THR- 113 | 4.31 | 0 | Hydrophobic |
| F14 | CZ | PHE- 115 | 3.3 | 0 | Hydrophobic |
| F14 | CE2 | PHE- 122 | 4.13 | 0 | Hydrophobic |
| S22 | CE2 | PHE- 122 | 3.91 | 0 | Hydrophobic |
| C20 | SG | CYS- 298 | 4.27 | 0 | Hydrophobic |
| F23 | CB | ALA- 299 | 4.14 | 0 | Hydrophobic |
| F23 | CB | LEU- 300 | 4.4 | 0 | Hydrophobic |
| S22 | CD1 | LEU- 300 | 3.78 | 0 | Hydrophobic |
| F8 | CB | CYS- 303 | 3.42 | 0 | Hydrophobic |
| C29 | CB | CYS- 303 | 3.84 | 0 | Hydrophobic |
| C28 | SG | CYS- 303 | 3.78 | 0 | Hydrophobic |
| F8 | CD1 | TYR- 309 | 3.36 | 0 | Hydrophobic |
| F23 | CE1 | TYR- 309 | 3.34 | 0 | Hydrophobic |
| F23 | CE2 | PHE- 311 | 4.41 | 0 | Hydrophobic |
| C20 | C5N | NAP- 318 | 3.52 | 0 | Hydrophobic |
