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
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: | 17.863 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.259 | 465.750 |
| % Hydrophobic | % Polar |
|---|---|
| 71.74 | 28.26 |
| According to VolSite | |
| HET Code: | IZP |
|---|---|
| Formula: | C13H17O2 |
| Molecular weight: | 205.273 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.16 % |
| Polar Surface area: | 40.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -2.04453 | 6.93553 | 14.4075 |
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 | 3.63 | 0 | Hydrophobic |
| O1 | OH | TYR- 55 | 2.74 | 156.61 | H-Bond (Protein Donor) |
| O1 | NE2 | HIS- 117 | 2.77 | 144.55 | H-Bond (Protein Donor) |
| C12 | CB | SER- 118 | 4.37 | 0 | Hydrophobic |
| C4 | CE | MET- 120 | 3.56 | 0 | Hydrophobic |
| C2 | CB | ASN- 167 | 4.12 | 0 | Hydrophobic |
| C7 | CZ2 | TRP- 227 | 4.07 | 0 | Hydrophobic |
| C5 | CB | PHE- 306 | 3.53 | 0 | Hydrophobic |
| C7 | CE1 | PHE- 306 | 4.42 | 0 | Hydrophobic |
| C10 | CB | PHE- 306 | 4.45 | 0 | Hydrophobic |
| C3 | CD1 | PHE- 311 | 3.87 | 0 | Hydrophobic |
| C5 | CD2 | PHE- 311 | 3.69 | 0 | Hydrophobic |
| C4 | CE1 | TYR- 317 | 4.22 | 0 | Hydrophobic |
| C4 | CG | PRO- 318 | 3.49 | 0 | Hydrophobic |
| C4 | CE2 | TYR- 319 | 3.94 | 0 | Hydrophobic |
| C5 | CE2 | TYR- 319 | 4.21 | 0 | Hydrophobic |
| C6 | C4N | NAP- 700 | 4.37 | 0 | Hydrophobic |
