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
2004-01-14
| 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: | 64.681 |
|---|---|
| Number of residues: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.844 | 479.250 |
| % Hydrophobic | % Polar |
|---|---|
| 52.82 | 47.18 |
| According to VolSite | |
| HET Code: | BRW |
|---|---|
| Formula: | C16H10BrN3O2 |
| Molecular weight: | 356.173 g/mol |
| DrugBank ID: | DB03444 |
| Buried Surface Area: | 66.19 % |
| Polar Surface area: | 73.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 93.9693 | 67.6996 | 9.86627 |
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 |
| C1 | CD1 | ILE- 62 | 3.69 | 0 | Hydrophobic |
| C21 | CG2 | VAL- 70 | 4.33 | 0 | Hydrophobic |
| C22 | CG1 | VAL- 70 | 3.86 | 0 | Hydrophobic |
| C18 | CB | ALA- 83 | 4.4 | 0 | Hydrophobic |
| BR21 | CD | LYS- 85 | 4.29 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 110 | 4.15 | 0 | Hydrophobic |
| BR21 | CG1 | VAL- 110 | 4.35 | 0 | Hydrophobic |
| BR21 | CD1 | LEU- 132 | 3.78 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 132 | 3.74 | 0 | Hydrophobic |
| N16 | O | ASP- 133 | 2.9 | 156.62 | H-Bond (Ligand Donor) |
| N4 | O | VAL- 135 | 2.93 | 138.07 | H-Bond (Ligand Donor) |
| C11 | CG2 | THR- 138 | 3.98 | 0 | Hydrophobic |
| C9 | CD | ARG- 141 | 3.81 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 188 | 3.94 | 0 | Hydrophobic |
| C19 | CD1 | LEU- 188 | 4.23 | 0 | Hydrophobic |
| C22 | CD2 | LEU- 188 | 4.49 | 0 | Hydrophobic |
| BR21 | CB | CYS- 199 | 4.07 | 0 | Hydrophobic |
| C20 | CB | CYS- 199 | 3.91 | 0 | Hydrophobic |
| C21 | SG | CYS- 199 | 3.88 | 0 | Hydrophobic |
