sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
1995-08-08
| Name: | Aldose reductase-related protein 2 |
|---|---|
| ID: | ALD2_MOUSE |
| AC: | P45377 |
| Organism: | Mus musculus |
| Reign: | Eukaryota |
| TaxID: | 10090 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 5.447 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.351 | 533.250 |
| % Hydrophobic | % Polar |
|---|---|
| 67.72 | 32.28 |
| According to VolSite | |
| HET Code: | ZST |
|---|---|
| Formula: | C19H11F3N3O3S |
| Molecular weight: | 418.369 g/mol |
| DrugBank ID: | DB08772 |
| Buried Surface Area: | 63.71 % |
| Polar Surface area: | 113.93 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 76.641 | -2.38324 | 26.1403 |
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 |
| C17 | CD2 | TRP- 20 | 3.65 | 0 | Hydrophobic |
| C8 | CE2 | TRP- 20 | 3.43 | 0 | Hydrophobic |
| C17 | CE1 | TYR- 48 | 4.26 | 0 | Hydrophobic |
| O3 | OH | TYR- 48 | 2.63 | 160.35 | H-Bond (Protein Donor) |
| S1 | CH2 | TRP- 79 | 4.05 | 0 | Hydrophobic |
| O3 | NE2 | HIS- 110 | 2.78 | 155.9 | H-Bond (Protein Donor) |
| C9 | CZ2 | TRP- 111 | 4.23 | 0 | Hydrophobic |
| S1 | CZ2 | TRP- 111 | 3.63 | 0 | Hydrophobic |
| C14 | CB | TRP- 111 | 3.84 | 0 | Hydrophobic |
| F1 | CE3 | TRP- 111 | 3.46 | 0 | Hydrophobic |
| O2 | NE1 | TRP- 111 | 2.99 | 160.48 | H-Bond (Protein Donor) |
| DuAr | DuAr | TRP- 111 | 3.53 | 0 | Aromatic Face/Face |
| F1 | CG | PRO- 112 | 4.48 | 0 | Hydrophobic |
| F2 | CB | GLN- 113 | 3.61 | 0 | Hydrophobic |
| S1 | CZ | PHE- 122 | 3.72 | 0 | Hydrophobic |
| C5 | CZ | PHE- 122 | 3.37 | 0 | Hydrophobic |
| C9 | SG | CYS- 298 | 3.59 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 300 | 4.07 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 300 | 4.45 | 0 | Hydrophobic |
| S1 | CD1 | LEU- 300 | 3.78 | 0 | Hydrophobic |
| C16 | CG2 | THR- 303 | 3.97 | 0 | Hydrophobic |
| F3 | CB | THR- 303 | 3.64 | 0 | Hydrophobic |
| F2 | SD | MET- 306 | 3.38 | 0 | Hydrophobic |
| F3 | CD1 | TYR- 309 | 3.78 | 0 | Hydrophobic |
| C17 | C4N | NDP- 350 | 3.5 | 0 | Hydrophobic |
