sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2000-03-13
| 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: | 11.039 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.697 | 290.250 |
| % Hydrophobic | % Polar |
|---|---|
| 67.44 | 32.56 |
| According to VolSite | |
| HET Code: | I84 |
|---|---|
| Formula: | C19H21N2O5S |
| Molecular weight: | 389.445 g/mol |
| DrugBank ID: | DB01689 |
| Buried Surface Area: | 48.98 % |
| Polar Surface area: | 123.78 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 17.95 | -10.9016 | 16.6365 |
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 |
| C39 | CD2 | TRP- 20 | 3.43 | 0 | Hydrophobic |
| C29 | CG1 | VAL- 47 | 3.58 | 0 | Hydrophobic |
| C39 | CE1 | TYR- 48 | 4.3 | 0 | Hydrophobic |
| O44 | OH | TYR- 48 | 2.73 | 154.06 | H-Bond (Protein Donor) |
| O44 | NE2 | HIS- 110 | 2.69 | 142.5 | H-Bond (Protein Donor) |
| C33 | CZ2 | TRP- 111 | 4.35 | 0 | Hydrophobic |
| O46 | NE1 | TRP- 111 | 2.75 | 145.18 | H-Bond (Protein Donor) |
| C4 | CG | PRO- 218 | 4.1 | 0 | Hydrophobic |
| C11 | CB | PRO- 218 | 3.85 | 0 | Hydrophobic |
| C15 | CG | PRO- 218 | 4.02 | 0 | Hydrophobic |
| C2 | CB | PRO- 218 | 3.42 | 0 | Hydrophobic |
| C15 | CZ3 | TRP- 219 | 4.31 | 0 | Hydrophobic |
| C33 | CH2 | TRP- 219 | 4.25 | 0 | Hydrophobic |
| C33 | CD2 | LEU- 300 | 4.16 | 0 | Hydrophobic |
| C39 | C4N | NAP- 318 | 3.66 | 0 | Hydrophobic |
