sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2009-02-05
| 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: | 10.870 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.978 | 361.125 |
| % Hydrophobic | % Polar |
|---|---|
| 70.09 | 29.91 |
| According to VolSite | |
| HET Code: | Q74 |
|---|---|
| Formula: | C17H9F3N3O2S |
| Molecular weight: | 376.332 g/mol |
| DrugBank ID: | DB08449 |
| Buried Surface Area: | 76.08 % |
| Polar Surface area: | 99.08 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 16.9525 | -6.35665 | 14.2395 |
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 |
| C19 | CE2 | TRP- 20 | 3.39 | 0 | Hydrophobic |
| C19 | CE1 | TYR- 48 | 4.05 | 0 | Hydrophobic |
| O22 | OH | TYR- 48 | 2.74 | 163.39 | H-Bond (Protein Donor) |
| F7 | CH2 | TRP- 79 | 3.37 | 0 | Hydrophobic |
| S11 | CH2 | TRP- 79 | 4.27 | 0 | Hydrophobic |
| F7 | SG | CYS- 80 | 3.49 | 0 | Hydrophobic |
| O22 | NE2 | HIS- 110 | 2.74 | 148.88 | H-Bond (Protein Donor) |
| F1 | CE3 | TRP- 111 | 4.08 | 0 | Hydrophobic |
| F4 | CZ3 | TRP- 111 | 3.69 | 0 | Hydrophobic |
| F7 | CD2 | TRP- 111 | 3.83 | 0 | Hydrophobic |
| S11 | CZ2 | TRP- 111 | 3.59 | 0 | Hydrophobic |
| C13 | CZ2 | TRP- 111 | 4.29 | 0 | Hydrophobic |
| C5 | CB | TRP- 111 | 4.09 | 0 | Hydrophobic |
| O21 | NE1 | TRP- 111 | 2.96 | 166.75 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 111 | 3.52 | 0 | Aromatic Face/Face |
| F1 | CG2 | THR- 113 | 3.66 | 0 | Hydrophobic |
| C5 | CB | THR- 113 | 4.43 | 0 | Hydrophobic |
| F7 | CZ | PHE- 115 | 3.56 | 0 | Hydrophobic |
| F7 | CE2 | PHE- 122 | 3.91 | 0 | Hydrophobic |
| S11 | CZ | PHE- 122 | 3.97 | 0 | Hydrophobic |
| C13 | CH2 | TRP- 219 | 3.81 | 0 | Hydrophobic |
| F4 | CB | ALA- 299 | 4.34 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 300 | 4.29 | 0 | Hydrophobic |
| F4 | CB | LEU- 300 | 4.34 | 0 | Hydrophobic |
| S11 | CD2 | LEU- 300 | 4.26 | 0 | Hydrophobic |
| C5 | SG | CYS- 303 | 3.79 | 0 | Hydrophobic |
| F1 | CB | CYS- 303 | 3.48 | 0 | Hydrophobic |
| F1 | CD1 | TYR- 309 | 3.41 | 0 | Hydrophobic |
| F4 | CE1 | TYR- 309 | 3.4 | 0 | Hydrophobic |
| F4 | CE2 | PHE- 311 | 4.21 | 0 | Hydrophobic |
| C19 | C4N | NDP- 318 | 3.97 | 0 | Hydrophobic |
