sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.520 Å
X-ray
2013-03-19
| 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: | 28.049 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.341 | 590.625 |
| % Hydrophobic | % Polar |
|---|---|
| 67.43 | 32.57 |
| According to VolSite | |
| HET Code: | IMN |
|---|---|
| Formula: | C19H15ClNO4 |
| Molecular weight: | 356.780 g/mol |
| DrugBank ID: | DB00328 |
| Buried Surface Area: | 60.37 % |
| Polar Surface area: | 71.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -70.5846 | 148.305 | 259.405 |
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 |
| C16 | CE1 | TYR- 24 | 4.25 | 0 | Hydrophobic |
| C14 | CG2 | VAL- 54 | 4.29 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 54 | 4.04 | 0 | Hydrophobic |
| C16 | CE1 | TYR- 55 | 4.23 | 0 | Hydrophobic |
| C17 | CE1 | TYR- 55 | 4.34 | 0 | Hydrophobic |
| O2 | NE2 | HIS- 117 | 2.61 | 150.29 | H-Bond (Protein Donor) |
| C6 | CE1 | PHE- 118 | 4.22 | 0 | Hydrophobic |
| CL | CG2 | VAL- 128 | 3.86 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 129 | 3.83 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 129 | 3.36 | 0 | Hydrophobic |
| C5 | CB | TRP- 227 | 4.08 | 0 | Hydrophobic |
| C3 | CB | LEU- 306 | 3.99 | 0 | Hydrophobic |
| C6 | CB | LEU- 306 | 4.08 | 0 | Hydrophobic |
| C4 | CD2 | LEU- 306 | 3.63 | 0 | Hydrophobic |
| C6 | CB | LEU- 308 | 3.8 | 0 | Hydrophobic |
| C3 | CB | LEU- 308 | 3.58 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 308 | 3.64 | 0 | Hydrophobic |
| C6 | CE2 | PHE- 319 | 4.23 | 0 | Hydrophobic |
| C17 | C4N | NAP- 402 | 4.15 | 0 | Hydrophobic |
