sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.010 Å
X-ray
2011-03-24
| 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: | 21.551 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.384 | 509.625 |
| % Hydrophobic | % Polar |
|---|---|
| 72.85 | 27.15 |
| According to VolSite | |
| HET Code: | FLR |
|---|---|
| Formula: | C15H12FO2 |
| Molecular weight: | 243.253 g/mol |
| DrugBank ID: | DB05289 |
| Buried Surface Area: | 74.49 % |
| 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 |
|---|---|---|
| 30.6288 | 25.0737 | 14.4305 |
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 |
| C12 | CD2 | LEU- 54 | 3.48 | 0 | Hydrophobic |
| C12 | CE1 | TYR- 55 | 4.4 | 0 | Hydrophobic |
| O | OH | TYR- 55 | 2.51 | 161.59 | H-Bond (Protein Donor) |
| F | CH2 | TRP- 86 | 4.35 | 0 | Hydrophobic |
| O | NE2 | HIS- 117 | 2.65 | 149.53 | H-Bond (Protein Donor) |
| F | CB | SER- 118 | 3.44 | 0 | Hydrophobic |
| F | CE | MET- 120 | 4.05 | 0 | Hydrophobic |
| C4 | CE | MET- 120 | 3.41 | 0 | Hydrophobic |
| C3 | CB | ASN- 167 | 3.65 | 0 | Hydrophobic |
| C13 | CH2 | TRP- 227 | 3.82 | 0 | Hydrophobic |
| C7 | CB | PHE- 306 | 4.39 | 0 | Hydrophobic |
| C1 | CB | PHE- 306 | 3.75 | 0 | Hydrophobic |
| C | CB | PHE- 311 | 4.09 | 0 | Hydrophobic |
| F | CE1 | PHE- 311 | 4.12 | 0 | Hydrophobic |
| C4 | CG | PRO- 318 | 3.65 | 0 | Hydrophobic |
| C12 | C4N | NAP- 700 | 4.24 | 0 | Hydrophobic |
