sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.690 Å
X-ray
2003-12-19
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 22.630 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.091 | 833.625 |
| % Hydrophobic | % Polar |
|---|---|
| 59.92 | 40.08 |
| According to VolSite | |
| HET Code: | PG2 |
|---|---|
| Formula: | C20H31O5 |
| Molecular weight: | 351.457 g/mol |
| DrugBank ID: | DB02056 |
| Buried Surface Area: | 63.99 % |
| Polar Surface area: | 97.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 12 |
| X | Y | Z |
|---|---|---|
| 11.9289 | -13.6041 | 49.3844 |
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 | CZ | TYR- 24 | 4.08 | 0 | Hydrophobic |
| C10 | CD1 | TYR- 24 | 3.83 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 54 | 3.45 | 0 | Hydrophobic |
| C10 | CE2 | TYR- 55 | 4 | 0 | Hydrophobic |
| O4 | OH | TYR- 55 | 3.44 | 139.15 | H-Bond (Protein Donor) |
| C18 | CE | MET- 120 | 4.24 | 0 | Hydrophobic |
| C20 | CE | MET- 120 | 3.8 | 0 | Hydrophobic |
| C18 | CB | ASN- 167 | 3.99 | 0 | Hydrophobic |
| C4 | CZ3 | TRP- 227 | 3.68 | 0 | Hydrophobic |
| C7 | CE2 | TRP- 227 | 3.71 | 0 | Hydrophobic |
| C19 | CD1 | PHE- 306 | 3.9 | 0 | Hydrophobic |
| C20 | CE1 | PHE- 306 | 4.48 | 0 | Hydrophobic |
| C17 | CE1 | PHE- 306 | 3.82 | 0 | Hydrophobic |
| C20 | CB | SER- 308 | 3.68 | 0 | Hydrophobic |
| C2 | CZ | PHE- 311 | 4.08 | 0 | Hydrophobic |
| C20 | CE2 | TYR- 317 | 3.85 | 0 | Hydrophobic |
| C20 | CG | PRO- 318 | 3.89 | 0 | Hydrophobic |
| C20 | CE2 | TYR- 319 | 3.66 | 0 | Hydrophobic |
| C12 | C4N | NAP- 3324 | 4.2 | 0 | Hydrophobic |
| O5 | O7N | NAP- 3324 | 2.79 | 153.6 | H-Bond (Ligand Donor) |
