sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.450 Å
X-ray
2013-03-20
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.660 | 6.660 | 6.660 | 0.000 | 6.660 | 1 |
| 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: | 19.060 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.188 | 475.875 |
| % Hydrophobic | % Polar |
|---|---|
| 65.25 | 34.75 |
| According to VolSite | |
| HET Code: | ID8 |
|---|---|
| Formula: | C15H14NO2 |
| Molecular weight: | 240.277 g/mol |
| DrugBank ID: | DB00784 |
| Buried Surface Area: | 62.96 % |
| Polar Surface area: | 52.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -72.784 | 148.973 | 253.413 |
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 |
| C17 | CE1 | TYR- 24 | 3.81 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 54 | 4.09 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 54 | 3.73 | 0 | Hydrophobic |
| C4 | CG2 | VAL- 54 | 3.43 | 0 | Hydrophobic |
| O16 | OH | TYR- 55 | 2.87 | 163.3 | H-Bond (Protein Donor) |
| O16 | NE2 | HIS- 117 | 2.69 | 154.81 | H-Bond (Protein Donor) |
| C11 | CB | PHE- 118 | 4.36 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 128 | 3.82 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 129 | 3.71 | 0 | Hydrophobic |
| C17 | CZ2 | TRP- 227 | 3.61 | 0 | Hydrophobic |
| C18 | CZ2 | TRP- 227 | 3.99 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 308 | 4.21 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 308 | 3.51 | 0 | Hydrophobic |
