sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
0.810 Å
X-ray
2006-08-13
| 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: | 4.172 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.018 | 344.250 |
| % Hydrophobic | % Polar |
|---|---|
| 69.61 | 30.39 |
| According to VolSite | |
| HET Code: | LDT |
|---|---|
| Formula: | C16H11BrF2NO3S |
| Molecular weight: | 415.229 g/mol |
| DrugBank ID: | DB08084 |
| Buried Surface Area: | 75.19 % |
| Polar Surface area: | 93.48 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 16.4857 | -7.22 | 15.0938 |
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 |
| C20 | CD2 | TRP- 21 | 3.48 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 48 | 4.03 | 0 | Hydrophobic |
| F9 | CG1 | VAL- 48 | 3.61 | 0 | Hydrophobic |
| F9 | CD1 | TYR- 49 | 3.55 | 0 | Hydrophobic |
| C20 | CE1 | TYR- 49 | 4.07 | 0 | Hydrophobic |
| O33 | OH | TYR- 49 | 2.74 | 159.09 | H-Bond (Protein Donor) |
| O33 | NE2 | HIS- 111 | 2.66 | 152.67 | H-Bond (Protein Donor) |
| BR8 | CE3 | TRP- 112 | 3.82 | 0 | Hydrophobic |
| C13 | CZ2 | TRP- 112 | 3.69 | 0 | Hydrophobic |
| F14 | CH2 | TRP- 112 | 3.24 | 0 | Hydrophobic |
| O34 | NE1 | TRP- 112 | 3.07 | 154.84 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 112 | 3.44 | 0 | Aromatic Face/Face |
| BR8 | CG2 | THR- 114 | 4.05 | 0 | Hydrophobic |
| BR8 | CZ | PHE- 116 | 3.95 | 0 | Hydrophobic |
| C13 | CB | CYS- 299 | 4.44 | 0 | Hydrophobic |
| F14 | CB | CYS- 299 | 4.37 | 0 | Hydrophobic |
| C20 | SG | CYS- 299 | 4.27 | 0 | Hydrophobic |
| C24 | CB | LEU- 301 | 3.94 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 301 | 4.06 | 0 | Hydrophobic |
| C27 | CB | LEU- 301 | 3.54 | 0 | Hydrophobic |
| BR8 | CB | CYS- 304 | 3.93 | 0 | Hydrophobic |
| C25 | SG | CYS- 304 | 4.29 | 0 | Hydrophobic |
| BR8 | CD1 | TYR- 310 | 4.41 | 0 | Hydrophobic |
| C20 | C4N | NDP- 319 | 3.6 | 0 | Hydrophobic |
