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
2008-11-11
| 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: | 78.325 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.064 | 513.000 |
| % Hydrophobic | % Polar |
|---|---|
| 57.89 | 42.11 |
| According to VolSite | |
| HET Code: | 3HT |
|---|---|
| Formula: | C16H12N4O2S |
| Molecular weight: | 324.357 g/mol |
| DrugBank ID: | DB07058 |
| Buried Surface Area: | 65.92 % |
| Polar Surface area: | 92.76 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 33.8347 | 102.648 | 13.3068 |
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 |
| C6 | CD1 | ILE- 62 | 3.8 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 62 | 3.63 | 0 | Hydrophobic |
| S22 | CB | PHE- 67 | 3.52 | 0 | Hydrophobic |
| C7 | CG1 | VAL- 70 | 4.16 | 0 | Hydrophobic |
| S22 | CG2 | VAL- 70 | 4.13 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 70 | 3.93 | 0 | Hydrophobic |
| C17 | CB | ALA- 83 | 4.15 | 0 | Hydrophobic |
| C13 | CB | ALA- 83 | 3.3 | 0 | Hydrophobic |
| S22 | CD | LYS- 85 | 3.97 | 0 | Hydrophobic |
| N20 | NZ | LYS- 85 | 3.47 | 150.1 | H-Bond (Protein Donor) |
| C14 | CG1 | VAL- 110 | 4.06 | 0 | Hydrophobic |
| C13 | CB | LEU- 132 | 4.18 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 132 | 3.61 | 0 | Hydrophobic |
| N11 | N | VAL- 135 | 2.92 | 165.89 | H-Bond (Protein Donor) |
| C4 | CG2 | THR- 138 | 3.65 | 0 | Hydrophobic |
| C1 | CD | ARG- 141 | 3.61 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 188 | 3.73 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 188 | 3.48 | 0 | Hydrophobic |
| C15 | SG | CYS- 199 | 4.25 | 0 | Hydrophobic |
| S22 | CB | ASP- 200 | 3.62 | 0 | Hydrophobic |
