sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2005-11-18
| 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: | 6.121 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.304 | 941.625 |
| % Hydrophobic | % Polar |
|---|---|
| 65.95 | 34.05 |
| According to VolSite | |
| HET Code: | 15M |
|---|---|
| Formula: | C25H37NO4 |
| Molecular weight: | 415.566 g/mol |
| DrugBank ID: | DB00905 |
| Buried Surface Area: | 66.43 % |
| Polar Surface area: | 89.79 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 4 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 12 |
| X | Y | Z |
|---|---|---|
| 20.9368 | -12.8852 | 37.0133 |
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 | CZ | TYR- 24 | 4.29 | 0 | Hydrophobic |
| C4 | CH2 | TRP- 86 | 3.91 | 0 | Hydrophobic |
| C16 | CZ2 | TRP- 86 | 4.12 | 0 | Hydrophobic |
| C20 | CB | SER- 87 | 4.3 | 0 | Hydrophobic |
| C2 | CB | SER- 118 | 3.98 | 0 | Hydrophobic |
| O1 | OG | SER- 118 | 2.74 | 151.79 | H-Bond (Protein Donor) |
| C19 | CE | MET- 120 | 4.39 | 0 | Hydrophobic |
| C24 | CE | MET- 120 | 3.8 | 0 | Hydrophobic |
| C21 | CB | MET- 120 | 3.31 | 0 | Hydrophobic |
| C22 | CE | MET- 120 | 3.94 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 122 | 3.68 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 122 | 3.47 | 0 | Hydrophobic |
| O15 | OG | SER- 129 | 3.14 | 155.45 | H-Bond (Protein Donor) |
| C22 | CG1 | VAL- 137 | 4.44 | 0 | Hydrophobic |
| C9 | CB | TRP- 227 | 3.96 | 0 | Hydrophobic |
| C15 | CH2 | TRP- 227 | 4.04 | 0 | Hydrophobic |
| C8 | CD2 | TRP- 227 | 4.33 | 0 | Hydrophobic |
| C11 | CE2 | TRP- 227 | 3.81 | 0 | Hydrophobic |
| C3 | CE1 | PHE- 306 | 3.66 | 0 | Hydrophobic |
| C17 | CZ | PHE- 306 | 4.2 | 0 | Hydrophobic |
| C24 | CD1 | PHE- 306 | 4.19 | 0 | Hydrophobic |
| C7 | CE2 | PHE- 306 | 3.68 | 0 | Hydrophobic |
| C24 | CB | SER- 308 | 4.31 | 0 | Hydrophobic |
| C17 | CE1 | PHE- 311 | 4.06 | 0 | Hydrophobic |
| C22 | CB | PHE- 311 | 4.35 | 0 | Hydrophobic |
| C24 | CE2 | TYR- 317 | 4.21 | 0 | Hydrophobic |
| C24 | CG | PRO- 318 | 3.7 | 0 | Hydrophobic |
| C24 | CE2 | TYR- 319 | 3.63 | 0 | Hydrophobic |
