sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2011-12-15
| 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: | 38.156 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.168 | 583.875 |
| % Hydrophobic | % Polar |
|---|---|
| 57.23 | 42.77 |
| According to VolSite | |
| HET Code: | 6LQ |
|---|---|
| Formula: | C27H35N7O3S |
| Molecular weight: | 537.677 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.85 % |
| Polar Surface area: | 135.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 5 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 2.96016 | 1.73453 | 34.6339 |
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 |
| C16 | CB | ILE- 62 | 4.3 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 62 | 3.72 | 0 | Hydrophobic |
| C35 | CZ | PHE- 67 | 3.76 | 0 | Hydrophobic |
| C35 | CG2 | VAL- 70 | 4.31 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 70 | 4.18 | 0 | Hydrophobic |
| C19 | CB | ALA- 83 | 4.31 | 0 | Hydrophobic |
| N29 | NZ | LYS- 85 | 2.96 | 164.89 | H-Bond (Protein Donor) |
| N23 | O | ASP- 133 | 2.93 | 171.95 | H-Bond (Ligand Donor) |
| C38 | CG2 | THR- 138 | 4.09 | 0 | Hydrophobic |
| C12 | CG2 | THR- 138 | 3.99 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 188 | 3.64 | 0 | Hydrophobic |
| C17 | CD2 | LEU- 188 | 3.89 | 0 | Hydrophobic |
| C33 | SG | CYS- 199 | 3.76 | 0 | Hydrophobic |
| C31 | CB | ASP- 200 | 3.55 | 0 | Hydrophobic |
