sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.420 Å
X-ray
2007-03-31
| 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: | 14.726 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.922 | 523.125 |
| % Hydrophobic | % Polar |
|---|---|
| 58.71 | 41.29 |
| According to VolSite | |
| HET Code: | 47D |
|---|---|
| Formula: | C14H9ClN3O4S |
| Molecular weight: | 350.757 g/mol |
| DrugBank ID: | DB07093 |
| Buried Surface Area: | 77.97 % |
| Polar Surface area: | 121.88 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 16.9552 | -6.12574 | 14.2822 |
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 |
| C5 | CE2 | TRP- 20 | 3.44 | 0 | Hydrophobic |
| C5 | CE1 | TYR- 48 | 4.19 | 0 | Hydrophobic |
| O2 | OH | TYR- 48 | 2.75 | 161.74 | H-Bond (Protein Donor) |
| S | CH2 | TRP- 79 | 4.25 | 0 | Hydrophobic |
| O2 | NE2 | HIS- 110 | 2.74 | 154.99 | H-Bond (Protein Donor) |
| C3 | CZ2 | TRP- 111 | 4.21 | 0 | Hydrophobic |
| S | CZ2 | TRP- 111 | 3.64 | 0 | Hydrophobic |
| CL | CE3 | TRP- 111 | 3.95 | 0 | Hydrophobic |
| C13 | CB | TRP- 111 | 3.92 | 0 | Hydrophobic |
| O3 | NE1 | TRP- 111 | 3.17 | 167.6 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 111 | 3.4 | 0 | Aromatic Face/Face |
| CL | CG2 | THR- 113 | 3.52 | 0 | Hydrophobic |
| S | CZ | PHE- 122 | 3.67 | 0 | Hydrophobic |
| C3 | CH2 | TRP- 219 | 4 | 0 | Hydrophobic |
| C3 | CB | CYS- 298 | 4.06 | 0 | Hydrophobic |
| N | N | LEU- 300 | 3.09 | 157.58 | H-Bond (Protein Donor) |
| C3 | CB | LEU- 300 | 4.1 | 0 | Hydrophobic |
| C10 | CB | LEU- 300 | 4.45 | 0 | Hydrophobic |
| C15 | CB | LEU- 300 | 4.36 | 0 | Hydrophobic |
| C13 | SG | CYS- 303 | 3.91 | 0 | Hydrophobic |
| C14 | CB | CYS- 303 | 3.67 | 0 | Hydrophobic |
| CL | CD1 | TYR- 309 | 3.52 | 0 | Hydrophobic |
| C5 | C4N | NAP- 500 | 3.67 | 0 | Hydrophobic |
