sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.640 Å
X-ray
2012-11-27
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 50.433 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.928 | 496.125 |
| % Hydrophobic | % Polar |
|---|---|
| 48.30 | 51.70 |
| According to VolSite | |
| HET Code: | UGJ |
|---|---|
| Formula: | C15H8ClN5S |
| Molecular weight: | 325.776 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.46 % |
| Polar Surface area: | 140.75 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -9.25173 | -6.32023 | 9.11255 |
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 |
| CL | CG2 | ILE- 62 | 3.85 | 0 | Hydrophobic |
| C15 | CG2 | ILE- 62 | 3.97 | 0 | Hydrophobic |
| S04 | CG1 | VAL- 70 | 4.15 | 0 | Hydrophobic |
| C06 | CG1 | VAL- 70 | 4.4 | 0 | Hydrophobic |
| CL | CB | VAL- 70 | 3.76 | 0 | Hydrophobic |
| S04 | CB | ALA- 83 | 4.14 | 0 | Hydrophobic |
| S04 | CD1 | LEU- 132 | 3.85 | 0 | Hydrophobic |
| C10 | CB | GLN- 185 | 3.84 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 188 | 3.95 | 0 | Hydrophobic |
| S04 | SG | CYS- 199 | 4.44 | 0 | Hydrophobic |
| C09 | SG | CYS- 199 | 4.14 | 0 | Hydrophobic |
| C06 | SG | CYS- 199 | 3.84 | 0 | Hydrophobic |
| N01 | OD2 | ASP- 200 | 2.84 | 151.64 | H-Bond (Ligand Donor) |
| N20 | O | HOH- 2029 | 2.94 | 154.29 | H-Bond (Protein Donor) |
