sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2007-02-15
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 52.503 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.275 | 580.500 |
| % Hydrophobic | % Polar |
|---|---|
| 55.23 | 44.77 |
| According to VolSite | |
| HET Code: | BIM |
|---|---|
| Formula: | C34H33N5O2 |
| Molecular weight: | 543.658 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 58.22 % |
| Polar Surface area: | 72.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 7 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 2 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| -36.9246 | -2.36185 | 70.1812 |
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 | CG1 | ILE- 62 | 3.79 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 62 | 3.6 | 0 | Hydrophobic |
| C22 | CB | PHE- 67 | 3.67 | 0 | Hydrophobic |
| C27 | CD2 | PHE- 67 | 3.79 | 0 | Hydrophobic |
| C16 | CG1 | VAL- 70 | 4.1 | 0 | Hydrophobic |
| C17 | CB | VAL- 70 | 4.1 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 70 | 4.22 | 0 | Hydrophobic |
| C23 | CD | LYS- 85 | 3.91 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 132 | 4.19 | 0 | Hydrophobic |
| N2 | O | ASP- 133 | 3.33 | 147.64 | H-Bond (Ligand Donor) |
| C35 | CE1 | TYR- 134 | 4.22 | 0 | Hydrophobic |
| O24 | N | VAL- 135 | 3.3 | 160.48 | H-Bond (Protein Donor) |
| C38 | CG2 | THR- 138 | 3.55 | 0 | Hydrophobic |
| C32 | CG2 | THR- 138 | 3.29 | 0 | Hydrophobic |
| C37 | CD | ARG- 141 | 4.1 | 0 | Hydrophobic |
| C28 | CB | GLN- 185 | 4.49 | 0 | Hydrophobic |
| C30 | CD2 | LEU- 188 | 4.21 | 0 | Hydrophobic |
| C13 | SG | CYS- 199 | 4.44 | 0 | Hydrophobic |
| C26 | CB | ASP- 200 | 3.89 | 0 | Hydrophobic |
| C22 | CB | ASP- 200 | 3.8 | 0 | Hydrophobic |
