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
2011-12-15
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.660 | 7.660 | 7.660 | 0.000 | 7.660 | 1 |
| 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: | 75.631 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.061 | 550.125 |
| % Hydrophobic | % Polar |
|---|---|
| 51.53 | 48.47 |
| According to VolSite | |
| HET Code: | KDI |
|---|---|
| Formula: | C20H29N6O4S |
| Molecular weight: | 449.547 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.26 % |
| Polar Surface area: | 140.32 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| 23.6452 | 61.3232 | 79.7445 |
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 |
| C12 | CD1 | ILE- 62 | 3.65 | 0 | Hydrophobic |
| C28 | CZ | PHE- 67 | 4.46 | 0 | Hydrophobic |
| N31 | O | ASP- 133 | 2.74 | 169.18 | H-Bond (Ligand Donor) |
| N18 | N | VAL- 135 | 3.46 | 165.45 | H-Bond (Protein Donor) |
| C27 | CG2 | THR- 138 | 4.44 | 0 | Hydrophobic |
| C15 | CG2 | THR- 138 | 3.69 | 0 | Hydrophobic |
| C27 | CD2 | LEU- 188 | 3.92 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 188 | 3.76 | 0 | Hydrophobic |
| C27 | SG | CYS- 199 | 4.2 | 0 | Hydrophobic |
| C30 | SG | CYS- 199 | 4 | 0 | Hydrophobic |
| C30 | CB | ASP- 200 | 4.02 | 0 | Hydrophobic |
