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
2008-07-17
| Name: | Glycogen synthase kinase-3 beta |
|---|---|
| ID: | GSK3B_HUMAN |
| AC: | P49841 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.26 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 44.631 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.103 | 499.500 |
| % Hydrophobic | % Polar |
|---|---|
| 50.68 | 49.32 |
| According to VolSite | |
| HET Code: | 553 |
|---|---|
| Formula: | C13H14FN5O |
| Molecular weight: | 275.282 g/mol |
| DrugBank ID: | DB07149 |
| Buried Surface Area: | 61.06 % |
| Polar Surface area: | 96.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 3.7503 | 8.07485 | -34.1124 |
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 |
| O19 | NZ | LYS- 85 | 2.81 | 143.08 | H-Bond (Protein Donor) |
| N2 | N | VAL- 135 | 2.92 | 174 | H-Bond (Protein Donor) |
| N20 | O | VAL- 135 | 2.76 | 124.83 | H-Bond (Ligand Donor) |
| F18 | CB | GLN- 185 | 3.97 | 0 | Hydrophobic |
| C16 | SG | CYS- 199 | 3.98 | 0 | Hydrophobic |
