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
2004-01-08
| Name: | Aldo-keto reductase family 1 member C3 |
|---|---|
| ID: | AK1C3_HUMAN |
| AC: | P42330 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 14.313 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 4 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.924 | 783.000 |
| % Hydrophobic | % Polar |
|---|---|
| 58.62 | 41.38 |
| According to VolSite | |
| HET Code: | FLF |
|---|---|
| Formula: | C14H9F3NO2 |
| Molecular weight: | 280.222 g/mol |
| DrugBank ID: | DB02266 |
| Buried Surface Area: | 76.29 % |
| Polar Surface area: | 52.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 25.3558 | -26.2266 | 62.6678 |
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 |
| C6' | CD2 | LEU- 54 | 4.28 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 54 | 3.85 | 0 | Hydrophobic |
| O1 | OH | TYR- 55 | 2.54 | 149.82 | H-Bond (Protein Donor) |
| O1 | NE2 | HIS- 117 | 2.87 | 148.82 | H-Bond (Protein Donor) |
| C5' | CB | SER- 118 | 3.94 | 0 | Hydrophobic |
| C4' | CE | MET- 120 | 3.7 | 0 | Hydrophobic |
| F3 | CE | MET- 120 | 3.38 | 0 | Hydrophobic |
| F2 | CB | ASN- 167 | 3.41 | 0 | Hydrophobic |
| F1 | CZ | TYR- 216 | 4.26 | 0 | Hydrophobic |
| C4 | CH2 | TRP- 227 | 3.4 | 0 | Hydrophobic |
| F1 | CB | PHE- 306 | 4.1 | 0 | Hydrophobic |
| F3 | CG | PHE- 311 | 3.49 | 0 | Hydrophobic |
| F2 | CG | PRO- 318 | 4.4 | 0 | Hydrophobic |
| N | O7N | NAP- 1001 | 2.91 | 134.34 | H-Bond (Ligand Donor) |
