sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 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: | 24.069 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.124 | 361.125 |
| % Hydrophobic | % Polar |
|---|---|
| 65.42 | 34.58 |
| According to VolSite | |
| HET Code: | NPS |
|---|---|
| Formula: | C14H13O3 |
| Molecular weight: | 229.251 g/mol |
| DrugBank ID: | DB00788 |
| Buried Surface Area: | 65.88 % |
| Polar Surface area: | 49.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -72.6068 | 173.921 | 205.578 |
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 |
| C12 | CG2 | VAL- 54 | 4.37 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 54 | 3.28 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 54 | 3.58 | 0 | Hydrophobic |
| C14 | CE1 | TYR- 55 | 4.35 | 0 | Hydrophobic |
| OXT | OH | TYR- 55 | 2.62 | 159.51 | H-Bond (Protein Donor) |
| OXT | NE2 | HIS- 117 | 2.69 | 148.96 | H-Bond (Protein Donor) |
| C1 | CG2 | VAL- 128 | 4.37 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 128 | 3.67 | 0 | Hydrophobic |
| C2 | CD1 | ILE- 129 | 3.75 | 0 | Hydrophobic |
| C5 | CZ2 | TRP- 227 | 3.15 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 306 | 3.32 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 308 | 4.06 | 0 | Hydrophobic |
| C10 | C4N | NAP- 402 | 3.82 | 0 | Hydrophobic |
