sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2001-04-09
| 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: | 10.610 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.911 | 448.875 |
| % Hydrophobic | % Polar |
|---|---|
| 57.14 | 42.86 |
| According to VolSite | |
| HET Code: | ZES |
|---|---|
| Formula: | C17H10BrClFN2O4 |
| Molecular weight: | 440.628 g/mol |
| DrugBank ID: | DB02132 |
| Buried Surface Area: | 72.87 % |
| Polar Surface area: | 80.75 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| 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 |
|---|---|---|
| -5.06962 | 0.199423 | 9.94958 |
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 |
| C27 | CD2 | TRP- 20 | 3.82 | 0 | Hydrophobic |
| CL6 | CG1 | VAL- 47 | 3.7 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 47 | 4.06 | 0 | Hydrophobic |
| CL6 | CD1 | TYR- 48 | 4.13 | 0 | Hydrophobic |
| C27 | CE1 | TYR- 48 | 3.95 | 0 | Hydrophobic |
| O32 | OH | TYR- 48 | 2.91 | 163.75 | H-Bond (Protein Donor) |
| O32 | NE2 | HIS- 110 | 2.6 | 120.46 | H-Bond (Protein Donor) |
| C14 | CZ2 | TRP- 111 | 4.08 | 0 | Hydrophobic |
| F35 | CH2 | TRP- 111 | 3.47 | 0 | Hydrophobic |
| BR3 | CD2 | TRP- 111 | 3.8 | 0 | Hydrophobic |
| O31 | NE1 | TRP- 111 | 2.89 | 159.22 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 111 | 3.73 | 0 | Aromatic Face/Face |
| BR3 | CG2 | THR- 113 | 3.41 | 0 | Hydrophobic |
| C14 | CH2 | TRP- 219 | 3.73 | 0 | Hydrophobic |
| F35 | CB | CYS- 298 | 4.36 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 300 | 4 | 0 | Hydrophobic |
| C19 | CB | LEU- 300 | 3.53 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 300 | 3.32 | 0 | Hydrophobic |
| F35 | CB | LEU- 300 | 3.57 | 0 | Hydrophobic |
| BR3 | CB | CYS- 303 | 4.36 | 0 | Hydrophobic |
| BR3 | CE1 | TYR- 309 | 4.01 | 0 | Hydrophobic |
| C27 | C4N | NAP- 350 | 3.66 | 0 | Hydrophobic |
