sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2013-03-24
| 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: | 27.061 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.101 | 340.875 |
| % Hydrophobic | % Polar |
|---|---|
| 64.36 | 35.64 |
| According to VolSite | |
| HET Code: | FLP |
|---|---|
| Formula: | C15H12FO2 |
| Molecular weight: | 243.253 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.32 % |
| Polar Surface area: | 40.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -73.0558 | 148.6 | 256.49 |
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 |
| C9 | CG1 | VAL- 54 | 4.13 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 54 | 3.88 | 0 | Hydrophobic |
| C12 | CE1 | TYR- 55 | 4.31 | 0 | Hydrophobic |
| O | OH | TYR- 55 | 2.55 | 155.61 | H-Bond (Protein Donor) |
| F | CZ2 | TRP- 86 | 3.81 | 0 | Hydrophobic |
| O | NE2 | HIS- 117 | 2.7 | 152.54 | H-Bond (Protein Donor) |
| C4 | CG2 | VAL- 128 | 3.67 | 0 | Hydrophobic |
| F | CD1 | ILE- 129 | 3.63 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 129 | 3.96 | 0 | Hydrophobic |
| F | CH2 | TRP- 227 | 3.28 | 0 | Hydrophobic |
| C1 | CZ2 | TRP- 227 | 3.42 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 306 | 4.36 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 308 | 3.74 | 0 | Hydrophobic |
| F | CZ | PHE- 311 | 4.23 | 0 | Hydrophobic |
| C13 | C4N | NAP- 402 | 4.21 | 0 | Hydrophobic |
