sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2012-05-21
| 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: | 26.752 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.565 | 516.375 |
| % Hydrophobic | % Polar |
|---|---|
| 77.78 | 22.22 |
| According to VolSite | |
| HET Code: | 0SL |
|---|---|
| Formula: | C16H16NO4S |
| Molecular weight: | 318.368 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 70.2 % |
| Polar Surface area: | 85.89 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -3.21836 | 5.35909 | 14.2823 |
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 |
| CAL | CZ | TYR- 24 | 4.23 | 0 | Hydrophobic |
| CAM | CE2 | TYR- 24 | 4.27 | 0 | Hydrophobic |
| CAN | CD2 | LEU- 54 | 3.81 | 0 | Hydrophobic |
| CAO | CD2 | LEU- 54 | 3.68 | 0 | Hydrophobic |
| CAT | CE1 | TYR- 55 | 3.9 | 0 | Hydrophobic |
| OAA | NE2 | HIS- 117 | 2.86 | 140.43 | H-Bond (Protein Donor) |
| CAI | CE | MET- 120 | 4.41 | 0 | Hydrophobic |
| CAI | CB | ASN- 167 | 4.49 | 0 | Hydrophobic |
| CAN | CH2 | TRP- 227 | 3.43 | 0 | Hydrophobic |
| CAL | CZ3 | TRP- 227 | 3.36 | 0 | Hydrophobic |
| CAL | CE1 | PHE- 306 | 4 | 0 | Hydrophobic |
| CAH | CB | PHE- 306 | 3.7 | 0 | Hydrophobic |
| CAJ | CD2 | PHE- 311 | 3.17 | 0 | Hydrophobic |
| CAM | C5N | NAP- 401 | 4.35 | 0 | Hydrophobic |
| CAO | C4N | NAP- 401 | 4 | 0 | Hydrophobic |
