sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.130 Å
X-ray
2010-02-09
| 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: | 5.116 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | BR |
| Ligandability | Volume (Å3) |
|---|---|
| 0.877 | 378.000 |
| % Hydrophobic | % Polar |
|---|---|
| 65.18 | 34.82 |
| According to VolSite | |
| HET Code: | LDT |
|---|---|
| Formula: | C16H11BrF2NO3S |
| Molecular weight: | 415.229 g/mol |
| DrugBank ID: | DB08084 |
| Buried Surface Area: | 73.41 % |
| 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 |
|---|---|---|
| 16.4283 | -7.02958 | 14.9004 |
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 | 3.63 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 48 | 4.06 | 0 | Hydrophobic |
| F9 | CG1 | VAL- 48 | 3.67 | 0 | Hydrophobic |
| F9 | CD1 | TYR- 49 | 3.6 | 0 | Hydrophobic |
| C20 | CE1 | TYR- 49 | 4.25 | 0 | Hydrophobic |
| O33 | OH | TYR- 49 | 2.78 | 158.42 | H-Bond (Protein Donor) |
| O33 | NE2 | HIS- 111 | 2.67 | 151.77 | H-Bond (Protein Donor) |
| C13 | CZ2 | TRP- 112 | 3.58 | 0 | Hydrophobic |
| F14 | CH2 | TRP- 112 | 3.25 | 0 | Hydrophobic |
| C29 | CB | TRP- 112 | 4.37 | 0 | Hydrophobic |
| BR8 | CB | TRP- 112 | 3.98 | 0 | Hydrophobic |
| O34 | NE1 | TRP- 112 | 2.98 | 153.82 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 112 | 3.43 | 0 | Aromatic Face/Face |
| BR8 | CB | ALA- 114 | 3.86 | 0 | Hydrophobic |
| BR8 | CZ | PHE- 116 | 3.87 | 0 | Hydrophobic |
| C13 | SG | CYS- 299 | 3.88 | 0 | Hydrophobic |
| C20 | SG | CYS- 299 | 4.11 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 301 | 4.26 | 0 | Hydrophobic |
| C24 | CB | LEU- 301 | 4 | 0 | Hydrophobic |
| F14 | CB | LEU- 301 | 3.5 | 0 | Hydrophobic |
| BR8 | CB | CYS- 304 | 3.97 | 0 | Hydrophobic |
| C25 | SG | CYS- 304 | 4.2 | 0 | Hydrophobic |
| C28 | CB | CYS- 304 | 4.41 | 0 | Hydrophobic |
| BR8 | CD1 | TYR- 310 | 4.41 | 0 | Hydrophobic |
| F14 | CE1 | TYR- 310 | 4.4 | 0 | Hydrophobic |
| C20 | C4N | NAP- 500 | 3.53 | 0 | Hydrophobic |
