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
2008-11-10
| 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: | 29.232 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.134 | 573.750 |
| % Hydrophobic | % Polar |
|---|---|
| 50.59 | 49.41 |
| According to VolSite | |
| HET Code: | 34O |
|---|---|
| Formula: | C17H13FN2O4S |
| Molecular weight: | 360.360 g/mol |
| DrugBank ID: | DB07014 |
| Buried Surface Area: | 66.73 % |
| Polar Surface area: | 91.91 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -26.151 | 9.3114 | 38.334 |
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 |
| C8 | CD1 | ILE- 62 | 4.16 | 0 | Hydrophobic |
| F25 | CD1 | ILE- 62 | 4.24 | 0 | Hydrophobic |
| C16 | CZ | PHE- 67 | 3.86 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 70 | 4.28 | 0 | Hydrophobic |
| F25 | CG1 | VAL- 70 | 4.34 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 70 | 3.74 | 0 | Hydrophobic |
| C8 | CB | ALA- 83 | 4.42 | 0 | Hydrophobic |
| C6 | CB | ALA- 83 | 3.64 | 0 | Hydrophobic |
| S15 | CD | LYS- 85 | 3.67 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 110 | 3.69 | 0 | Hydrophobic |
| C1 | CB | LEU- 132 | 4.3 | 0 | Hydrophobic |
| C2 | CD1 | LEU- 132 | 3.68 | 0 | Hydrophobic |
| C8 | CE1 | TYR- 134 | 3.61 | 0 | Hydrophobic |
| O7 | N | VAL- 135 | 2.94 | 171.76 | H-Bond (Protein Donor) |
| C24 | CG2 | THR- 138 | 4.11 | 0 | Hydrophobic |
| C24 | CD2 | LEU- 188 | 3.82 | 0 | Hydrophobic |
| C6 | CD1 | LEU- 188 | 3.4 | 0 | Hydrophobic |
| C2 | CB | CYS- 199 | 4.39 | 0 | Hydrophobic |
| C3 | SG | CYS- 199 | 4.33 | 0 | Hydrophobic |
| C21 | SG | CYS- 199 | 3.78 | 0 | Hydrophobic |
| C22 | CB | ASP- 200 | 4.1 | 0 | Hydrophobic |
| S15 | CB | ASP- 200 | 3.61 | 0 | Hydrophobic |
| N13 | N | ASP- 200 | 3.35 | 121.42 | H-Bond (Protein Donor) |
| N13 | O | HOH- 544 | 3.47 | 179.96 | H-Bond (Protein Donor) |
