sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.430 Å
X-ray
2005-03-30
| 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: | 16.738 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.031 | 394.875 |
| % Hydrophobic | % Polar |
|---|---|
| 65.81 | 34.19 |
| According to VolSite | |
| HET Code: | 62P |
|---|---|
| Formula: | C13H9ClN2O4S |
| Molecular weight: | 324.740 g/mol |
| DrugBank ID: | DB07187 |
| Buried Surface Area: | 79.64 % |
| Polar Surface area: | 97.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 16.6611 | -5.97781 | 14.182 |
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 |
| O7 | OH | TYR- 48 | 2.72 | 158.96 | H-Bond (Protein Donor) |
| C17 | SG | CYS- 80 | 4.09 | 0 | Hydrophobic |
| O7 | NE2 | HIS- 110 | 2.71 | 148.48 | H-Bond (Protein Donor) |
| CL21 | CE3 | TRP- 111 | 3.67 | 0 | Hydrophobic |
| C20 | CH2 | TRP- 111 | 3.63 | 0 | Hydrophobic |
| C16 | CB | TRP- 111 | 3.97 | 0 | Hydrophobic |
| N4 | NE1 | TRP- 111 | 3.15 | 139.22 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 111 | 3.52 | 0 | Aromatic Face/Face |
| CL21 | CG2 | THR- 113 | 3.53 | 0 | Hydrophobic |
| C20 | CB | CYS- 298 | 4.12 | 0 | Hydrophobic |
| C20 | CB | LEU- 300 | 3.64 | 0 | Hydrophobic |
| C11 | CB | LEU- 300 | 3.97 | 0 | Hydrophobic |
| CL21 | CB | CYS- 303 | 3.82 | 0 | Hydrophobic |
| C16 | SG | CYS- 303 | 3.89 | 0 | Hydrophobic |
| CL21 | CD1 | TYR- 309 | 3.65 | 0 | Hydrophobic |
