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
2015-01-16
| 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: | 12.046 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 17 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.040 | 479.250 |
| % Hydrophobic | % Polar |
|---|---|
| 54.93 | 45.07 |
| According to VolSite | |
| HET Code: | ASD |
|---|---|
| Formula: | C19H26O2 |
| Molecular weight: | 286.409 g/mol |
| DrugBank ID: | DB01536 |
| Buried Surface Area: | 55.19 % |
| Polar Surface area: | 34.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 16.0665 | 5.71005 | 43.8285 |
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 |
| C1 | CE1 | TYR- 24 | 3.66 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 54 | 4.32 | 0 | Hydrophobic |
| C18 | CB | VAL- 54 | 4.4 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 54 | 4.11 | 0 | Hydrophobic |
| C2 | CE1 | TYR- 55 | 4.07 | 0 | Hydrophobic |
| C18 | CZ2 | TRP- 86 | 4.1 | 0 | Hydrophobic |
| C19 | CH2 | TRP- 86 | 4.13 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 128 | 3.52 | 0 | Hydrophobic |
| C15 | CG1 | ILE- 129 | 3.54 | 0 | Hydrophobic |
| O1 | NE2 | HIS- 222 | 2.76 | 153.63 | H-Bond (Protein Donor) |
| C6 | CE3 | TRP- 227 | 3.92 | 0 | Hydrophobic |
| C7 | CH2 | TRP- 227 | 3.73 | 0 | Hydrophobic |
| C14 | CZ2 | TRP- 227 | 3.92 | 0 | Hydrophobic |
| C15 | CH2 | TRP- 227 | 3.7 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 308 | 3.47 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 310 | 4.44 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 310 | 4.38 | 0 | Hydrophobic |
| C2 | C5N | NAP- 401 | 4.25 | 0 | Hydrophobic |
