sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.980 Å
X-ray
2012-01-19
| 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: | 38.109 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.941 | 607.500 |
| % Hydrophobic | % Polar |
|---|---|
| 49.44 | 50.56 |
| According to VolSite | |
| HET Code: | SJJ |
|---|---|
| Formula: | C17H15N3O3 |
| Molecular weight: | 309.319 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.86 % |
| Polar Surface area: | 77.25 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 104.048 | 26.8227 | -12.4743 |
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 |
| C19 | CD1 | ILE- 62 | 4.14 | 0 | Hydrophobic |
| C1 | CZ | PHE- 67 | 3.73 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 70 | 4.05 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 70 | 4.06 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 70 | 3.78 | 0 | Hydrophobic |
| C1 | CD | LYS- 85 | 4.33 | 0 | Hydrophobic |
| C4 | CD | LYS- 85 | 4.13 | 0 | Hydrophobic |
| C5 | CD1 | LEU- 132 | 3.6 | 0 | Hydrophobic |
| N12 | N | VAL- 135 | 3.36 | 150.15 | H-Bond (Protein Donor) |
| N16 | O | VAL- 135 | 2.65 | 131.44 | H-Bond (Ligand Donor) |
| C6 | CD1 | LEU- 188 | 4.33 | 0 | Hydrophobic |
| C5 | CB | CYS- 199 | 3.91 | 0 | Hydrophobic |
| C4 | SG | CYS- 199 | 4.19 | 0 | Hydrophobic |
| C6 | SG | CYS- 199 | 4.13 | 0 | Hydrophobic |
| C1 | CB | ASP- 200 | 3.87 | 0 | Hydrophobic |
| C3 | CB | ASP- 200 | 3.97 | 0 | Hydrophobic |
