sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2011-11-01
| 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: | 21.019 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.324 | 347.625 |
| % Hydrophobic | % Polar |
|---|---|
| 76.70 | 23.30 |
| According to VolSite | |
| HET Code: | NPX |
|---|---|
| Formula: | C14H13O3 |
| Molecular weight: | 229.251 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.51 % |
| 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 |
|---|---|---|
| 1.56724 | -6.803 | 14.3961 |
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 |
| C9 | CD2 | LEU- 54 | 3.68 | 0 | Hydrophobic |
| C9 | CE1 | TYR- 55 | 4.32 | 0 | Hydrophobic |
| O | OH | TYR- 55 | 2.53 | 151.86 | H-Bond (Protein Donor) |
| O | NE2 | HIS- 117 | 2.82 | 148.15 | H-Bond (Protein Donor) |
| C2 | CB | SER- 118 | 3.79 | 0 | Hydrophobic |
| C12 | CE | MET- 120 | 4.14 | 0 | Hydrophobic |
| C2 | CE | MET- 120 | 3.55 | 0 | Hydrophobic |
| C1 | CB | ASN- 167 | 4.07 | 0 | Hydrophobic |
| C10 | CH2 | TRP- 227 | 3.68 | 0 | Hydrophobic |
| C13 | CB | PHE- 306 | 4.29 | 0 | Hydrophobic |
| C13 | CD1 | PHE- 306 | 3.42 | 0 | Hydrophobic |
| C12 | CG | PRO- 318 | 3.67 | 0 | Hydrophobic |
| C12 | CE2 | TYR- 319 | 3.62 | 0 | Hydrophobic |
| C9 | C4N | NAP- 700 | 4.08 | 0 | Hydrophobic |
