sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2011-03-18
| 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: | 25.963 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.252 | 600.750 |
| % Hydrophobic | % Polar |
|---|---|
| 70.79 | 29.21 |
| According to VolSite | |
| HET Code: | NPS |
|---|---|
| Formula: | C14H13O3 |
| Molecular weight: | 229.251 g/mol |
| DrugBank ID: | DB00788 |
| Buried Surface Area: | 73.7 % |
| 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 |
|---|---|---|
| -1.50629 | -6.73676 | -14.2366 |
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 |
| C10 | CE1 | TYR- 24 | 4.49 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 54 | 3.67 | 0 | Hydrophobic |
| C11 | CD2 | LEU- 54 | 4.27 | 0 | Hydrophobic |
| OXT | OH | TYR- 55 | 2.63 | 157.1 | H-Bond (Protein Donor) |
| C10 | CE1 | TYR- 55 | 4.17 | 0 | Hydrophobic |
| OXT | NE2 | HIS- 117 | 2.87 | 146.55 | H-Bond (Protein Donor) |
| C6 | CB | SER- 118 | 4.39 | 0 | Hydrophobic |
| C12 | CE | MET- 120 | 4.24 | 0 | Hydrophobic |
| C1 | CE | MET- 120 | 3.79 | 0 | Hydrophobic |
| C1 | CB | ASN- 167 | 4.4 | 0 | Hydrophobic |
| C12 | CB | ASN- 167 | 4.43 | 0 | Hydrophobic |
| C10 | CH2 | TRP- 227 | 4.2 | 0 | Hydrophobic |
| C3 | CB | PHE- 306 | 3.98 | 0 | Hydrophobic |
| C12 | CG | PRO- 318 | 3.98 | 0 | Hydrophobic |
| C12 | CE2 | TYR- 319 | 3.71 | 0 | Hydrophobic |
| C14 | C4N | NAP- 700 | 3.66 | 0 | Hydrophobic |
