sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.750 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 |
|---|---|
| A | 100 % |
| B-Factor: | 34.029 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.259 | 401.625 |
| % Hydrophobic | % Polar |
|---|---|
| 65.55 | 34.45 |
| According to VolSite | |
| HET Code: | SUZ |
|---|---|
| Formula: | C20H16FO3S |
| Molecular weight: | 355.403 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.11 % |
| Polar Surface area: | 76.41 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -71.7515 | 174.779 | 203.655 |
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 |
| F | CE2 | TYR- 24 | 3.86 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 54 | 4.42 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 54 | 3.9 | 0 | Hydrophobic |
| C9 | CZ3 | TRP- 86 | 3.6 | 0 | Hydrophobic |
| O3 | NE2 | HIS- 117 | 2.82 | 153.72 | H-Bond (Protein Donor) |
| C19 | CD1 | ILE- 129 | 3.74 | 0 | Hydrophobic |
| C1 | CG1 | ILE- 129 | 3.98 | 0 | Hydrophobic |
| C20 | CG1 | ILE- 129 | 3.58 | 0 | Hydrophobic |
| C1 | CH2 | TRP- 227 | 4.35 | 0 | Hydrophobic |
| C16 | CD2 | TRP- 227 | 3.42 | 0 | Hydrophobic |
| F | CB | TRP- 227 | 3.6 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 306 | 4.22 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 306 | 3.76 | 0 | Hydrophobic |
| F | CD1 | LEU- 306 | 4.15 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 308 | 4.45 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 308 | 4.11 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 308 | 4.29 | 0 | Hydrophobic |
| C11 | C3N | NAP- 402 | 3.71 | 0 | Hydrophobic |
