sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.100 Å
X-ray
2003-07-02
| 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: | 8.497 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.058 | 357.750 |
| % Hydrophobic | % Polar |
|---|---|
| 72.64 | 27.36 |
| According to VolSite | |
| HET Code: | BFI |
|---|---|
| Formula: | C19H11BrF2N2O4 |
| Molecular weight: | 449.202 g/mol |
| DrugBank ID: | DB07450 |
| Buried Surface Area: | 78.14 % |
| Polar Surface area: | 83.55 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 17.1076 | 11.1203 | -12.2881 |
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 |
| C8 | CZ2 | TRP- 20 | 4.25 | 0 | Hydrophobic |
| F9 | CE2 | TRP- 20 | 4.35 | 0 | Hydrophobic |
| C18 | CD2 | TRP- 20 | 3.42 | 0 | Hydrophobic |
| F9 | CG1 | VAL- 47 | 3.89 | 0 | Hydrophobic |
| F9 | CD1 | TYR- 48 | 3.68 | 0 | Hydrophobic |
| N14 | NE2 | HIS- 110 | 2.79 | 153.31 | H-Bond (Ligand Donor) |
| F33 | CH2 | TRP- 111 | 3.45 | 0 | Hydrophobic |
| BR36 | CD2 | TRP- 111 | 3.66 | 0 | Hydrophobic |
| O37 | NE1 | TRP- 111 | 2.87 | 159.84 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 111 | 3.54 | 0 | Aromatic Face/Face |
| BR36 | CB | THR- 113 | 4.12 | 0 | Hydrophobic |
| BR36 | CZ | PHE- 115 | 3.84 | 0 | Hydrophobic |
| C18 | SG | CYS- 298 | 4.39 | 0 | Hydrophobic |
| F33 | CB | ALA- 299 | 4.5 | 0 | Hydrophobic |
| C28 | CD2 | LEU- 300 | 4.07 | 0 | Hydrophobic |
| C29 | CB | LEU- 300 | 3.51 | 0 | Hydrophobic |
| BR36 | SG | CYS- 303 | 4.04 | 0 | Hydrophobic |
| C18 | C4N | NAP- 318 | 3.56 | 0 | Hydrophobic |
