sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2006-10-12
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 31.194 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.065 | 610.875 |
| % Hydrophobic | % Polar |
|---|---|
| 54.14 | 45.86 |
| According to VolSite | |
| HET Code: | FFA |
|---|---|
| Formula: | C19H28O2 |
| Molecular weight: | 288.424 g/mol |
| DrugBank ID: | DB07768 |
| Buried Surface Area: | 48.59 % |
| Polar Surface area: | 37.29 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 94.3126 | 31.277 | 223.216 |
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 |
| C13 | C4N | NAP- 2 | 4.34 | 0 | Hydrophobic |
| C16 | C4N | NAP- 2 | 4.01 | 0 | Hydrophobic |
| C17 | C3N | NAP- 2 | 3.64 | 0 | Hydrophobic |
| C12 | CB | ALA- 24 | 4.47 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 54 | 4.25 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 54 | 4.46 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 54 | 3.91 | 0 | Hydrophobic |
| C7 | CD1 | TYR- 55 | 4.49 | 0 | Hydrophobic |
| C12 | CE1 | TYR- 55 | 3.28 | 0 | Hydrophobic |
| O17 | OH | TYR- 55 | 3.02 | 160.79 | H-Bond (Protein Donor) |
| C9 | CH2 | TRP- 86 | 4.08 | 0 | Hydrophobic |
| C15 | CH2 | TRP- 86 | 4.3 | 0 | Hydrophobic |
| O17 | NE2 | HIS- 117 | 2.84 | 153.97 | H-Bond (Ligand Donor) |
| C10 | CD1 | ILE- 129 | 3.72 | 0 | Hydrophobic |
| C10 | CZ2 | TRP- 227 | 3.97 | 0 | Hydrophobic |
| C19 | CE2 | TRP- 227 | 3.71 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 306 | 4.44 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 306 | 3.92 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 308 | 4.05 | 0 | Hydrophobic |
| C16 | CD1 | LEU- 308 | 4.06 | 0 | Hydrophobic |
