sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2013-06-03
| Name: | Aldo-keto reductase family 1 member C2 |
|---|---|
| ID: | AK1C2_HUMAN |
| AC: | P52895 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 9.718 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.072 | 465.750 |
| % Hydrophobic | % Polar |
|---|---|
| 57.97 | 42.03 |
| According to VolSite | |
| HET Code: | STR |
|---|---|
| Formula: | C21H30O2 |
| Molecular weight: | 314.462 g/mol |
| DrugBank ID: | DB00396 |
| Buried Surface Area: | 51.33 % |
| Polar Surface area: | 34.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 15.1872 | 5.48683 | 43.907 |
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 | CG | TYR- 24 | 4.1 | 0 | Hydrophobic |
| C11 | CE1 | TYR- 24 | 3.47 | 0 | Hydrophobic |
| C18 | CZ | TYR- 24 | 3.95 | 0 | Hydrophobic |
| C1 | CD1 | LEU- 54 | 3.89 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 54 | 4.19 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 54 | 4.12 | 0 | Hydrophobic |
| C9 | CG | LEU- 54 | 4.11 | 0 | Hydrophobic |
| C12 | CD1 | TYR- 55 | 4.28 | 0 | Hydrophobic |
| C21 | CE1 | TYR- 55 | 3.59 | 0 | Hydrophobic |
| C6 | CG1 | ILE- 129 | 4.48 | 0 | Hydrophobic |
| O20 | NE2 | HIS- 222 | 2.87 | 162.03 | H-Bond (Protein Donor) |
| C8 | CE2 | TRP- 227 | 4.04 | 0 | Hydrophobic |
| C15 | CD2 | TRP- 227 | 4.38 | 0 | Hydrophobic |
| C18 | CE2 | TRP- 227 | 4.38 | 0 | Hydrophobic |
| C19 | CZ2 | TRP- 227 | 4.12 | 0 | Hydrophobic |
| C6 | CZ2 | TRP- 227 | 3.43 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 308 | 3.26 | 0 | Hydrophobic |
| C21 | C5N | NAP- 401 | 3.48 | 0 | Hydrophobic |
