sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.650 Å
X-ray
2011-11-02
| 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: | 15.461 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.496 | 435.375 |
| % Hydrophobic | % Polar |
|---|---|
| 75.97 | 24.03 |
| According to VolSite | |
| HET Code: | IMN |
|---|---|
| Formula: | C19H15ClNO4 |
| Molecular weight: | 356.780 g/mol |
| DrugBank ID: | DB00328 |
| Buried Surface Area: | 73.31 % |
| 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 |
|---|---|---|
| -3.15236 | -4.3408 | -12.428 |
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 | CZ | TYR- 24 | 3.5 | 0 | Hydrophobic |
| C17 | CE2 | TYR- 24 | 3.9 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 54 | 3.72 | 0 | Hydrophobic |
| C16 | CE2 | TYR- 55 | 4.49 | 0 | Hydrophobic |
| CL | CH2 | TRP- 86 | 3.74 | 0 | Hydrophobic |
| C12 | CB | SER- 118 | 4.27 | 0 | Hydrophobic |
| CL | CB | SER- 118 | 3.69 | 0 | Hydrophobic |
| CL | CE | MET- 120 | 4.02 | 0 | Hydrophobic |
| C6 | CE2 | TYR- 216 | 4.29 | 0 | Hydrophobic |
| C6 | CB | SER- 217 | 4.02 | 0 | Hydrophobic |
| C6 | CB | SER- 221 | 3.62 | 0 | Hydrophobic |
| O2 | N | GLN- 222 | 2.85 | 160.46 | H-Bond (Protein Donor) |
| C16 | CZ3 | TRP- 227 | 3.98 | 0 | Hydrophobic |
| C17 | CZ3 | TRP- 227 | 4.2 | 0 | Hydrophobic |
| C6 | CB | TYR- 305 | 3.95 | 0 | Hydrophobic |
| C6 | CB | PHE- 306 | 4.12 | 0 | Hydrophobic |
| C3 | CB | PHE- 306 | 3.72 | 0 | Hydrophobic |
| C4 | CD1 | PHE- 306 | 3.38 | 0 | Hydrophobic |
| CL | CE2 | PHE- 311 | 3.66 | 0 | Hydrophobic |
