sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2012-01-16
| 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 |
|---|---|
| B | 100 % |
| B-Factor: | 28.709 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 2 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.176 | 799.875 |
| % Hydrophobic | % Polar |
|---|---|
| 64.98 | 35.02 |
| According to VolSite | |
| HET Code: | 511 |
|---|---|
| Formula: | C18H13ClNO4 |
| Molecular weight: | 342.753 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 63.24 % |
| Polar Surface area: | 71.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 32.4654 | 1.80921 | -18.6282 |
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 | CD1 | LEU- 54 | 4.06 | 0 | Hydrophobic |
| C08 | CD2 | LEU- 54 | 3.46 | 0 | Hydrophobic |
| O01 | OH | TYR- 55 | 2.54 | 144.09 | H-Bond (Protein Donor) |
| O01 | NE2 | HIS- 117 | 3.03 | 141.31 | H-Bond (Protein Donor) |
| C15 | CB | SER- 118 | 3.84 | 0 | Hydrophobic |
| C16 | CE | MET- 120 | 3.47 | 0 | Hydrophobic |
| C16 | CB | ASN- 167 | 3.86 | 0 | Hydrophobic |
| C12 | CH2 | TRP- 227 | 4.43 | 0 | Hydrophobic |
| C05 | CH2 | TRP- 227 | 3.29 | 0 | Hydrophobic |
| C10 | CE2 | PHE- 306 | 3.81 | 0 | Hydrophobic |
| C18 | CB | PHE- 306 | 4.04 | 0 | Hydrophobic |
| CL1 | CG | PRO- 318 | 3.8 | 0 | Hydrophobic |
| CL1 | CE2 | TYR- 319 | 3.41 | 0 | Hydrophobic |
| C10 | C4N | NAP- 401 | 3.36 | 0 | Hydrophobic |
