sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2010-06-04
| Name: | Ketohexokinase |
|---|---|
| ID: | KHK_HUMAN |
| AC: | P50053 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 94 % |
| B | 6 % |
| B-Factor: | 60.477 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 32 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.872 | 1576.125 |
| % Hydrophobic | % Polar |
|---|---|
| 40.90 | 59.10 |
| According to VolSite | |
| HET Code: | TR3 |
|---|---|
| Formula: | C20H23N4OS |
| Molecular weight: | 367.488 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.89 % |
| Polar Surface area: | 88.83 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -5.86538 | 0.403115 | 18.9613 |
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 |
| N35 | OD2 | ASP- 27 | 3.63 | 0 | Ionic (Ligand Cationic) |
| C25 | CB | ALA- 224 | 3.67 | 0 | Hydrophobic |
| C33 | CB | ALA- 226 | 4.39 | 0 | Hydrophobic |
| C5 | CB | ALA- 226 | 4.01 | 0 | Hydrophobic |
| C14 | CB | GLU- 227 | 3.64 | 0 | Hydrophobic |
| C25 | CB | ALA- 230 | 3.81 | 0 | Hydrophobic |
| C15 | CB | ALA- 244 | 4 | 0 | Hydrophobic |
| C14 | CB | PRO- 246 | 3.72 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 250 | 3.88 | 0 | Hydrophobic |
| C31 | CB | THR- 253 | 4.38 | 0 | Hydrophobic |
| C5 | CB | ALA- 256 | 3.77 | 0 | Hydrophobic |
| S24 | CD1 | PHE- 260 | 3.52 | 0 | Hydrophobic |
| C25 | SG | CYS- 282 | 3.81 | 0 | Hydrophobic |
| C3 | CB | ALA- 285 | 4.32 | 0 | Hydrophobic |
| S24 | CB | ALA- 285 | 3.57 | 0 | Hydrophobic |
| C17 | SG | CYS- 289 | 3.44 | 0 | Hydrophobic |
