sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
0.940 Å
X-ray
2010-03-11
| 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: | 4.087 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.842 | 351.000 |
| % Hydrophobic | % Polar |
|---|---|
| 66.35 | 33.65 |
| According to VolSite | |
| HET Code: | 388 |
|---|---|
| Formula: | C16H11BrClFNO4 |
| Molecular weight: | 415.618 g/mol |
| DrugBank ID: | DB07028 |
| Buried Surface Area: | 77.29 % |
| Polar Surface area: | 78.46 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: | 6 |
| X | Y | Z |
|---|---|---|
| 16.6484 | -7.26408 | 14.8946 |
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 |
| C21 | CD2 | TRP- 20 | 3.67 | 0 | Hydrophobic |
| C14 | CE2 | TRP- 20 | 3.48 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 47 | 4.46 | 0 | Hydrophobic |
| CL1 | CG1 | VAL- 47 | 3.91 | 0 | Hydrophobic |
| CL1 | CD1 | TYR- 48 | 3.83 | 0 | Hydrophobic |
| C21 | CE1 | TYR- 48 | 4.3 | 0 | Hydrophobic |
| O24 | OH | TYR- 48 | 2.81 | 158.94 | H-Bond (Protein Donor) |
| BR8 | SG | CYS- 80 | 4.37 | 0 | Hydrophobic |
| O24 | NE2 | HIS- 110 | 2.66 | 151.26 | H-Bond (Protein Donor) |
| F9 | CH2 | TRP- 111 | 3.24 | 0 | Hydrophobic |
| BR8 | CB | TRP- 111 | 3.94 | 0 | Hydrophobic |
| O23 | NE1 | TRP- 111 | 3.03 | 155.78 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 111 | 3.45 | 0 | Aromatic Face/Face |
| BR8 | CB | VAL- 113 | 3.59 | 0 | Hydrophobic |
| BR8 | CZ | PHE- 115 | 3.75 | 0 | Hydrophobic |
| C21 | SG | CYS- 298 | 4.14 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 300 | 4.18 | 0 | Hydrophobic |
| F9 | CB | LEU- 300 | 3.5 | 0 | Hydrophobic |
| C6 | CB | CYS- 303 | 4.27 | 0 | Hydrophobic |
| C5 | SG | CYS- 303 | 3.93 | 0 | Hydrophobic |
| F9 | CE1 | TYR- 309 | 4.24 | 0 | Hydrophobic |
| C21 | C4N | NAP- 500 | 3.51 | 0 | Hydrophobic |
