sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2003-07-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.160 | 7.330 | 7.160 | 0.240 | 7.660 | 3 |
| 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: | 45.676 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.673 | 739.125 |
| % Hydrophobic | % Polar |
|---|---|
| 40.18 | 59.82 |
| According to VolSite | |
| HET Code: | STU |
|---|---|
| Formula: | C28H27N4O3 |
| Molecular weight: | 467.539 g/mol |
| DrugBank ID: | DB02010 |
| Buried Surface Area: | 53.14 % |
| Polar Surface area: | 74.03 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 8 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| 39.6104 | 7.51863 | 32.658 |
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 | CB | ILE- 62 | 4.07 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 62 | 4.19 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 62 | 3.72 | 0 | Hydrophobic |
| C26 | CG2 | VAL- 70 | 3.85 | 0 | Hydrophobic |
| C17 | CG2 | VAL- 70 | 3.67 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 70 | 3.9 | 0 | Hydrophobic |
| C7 | CB | ALA- 83 | 4.12 | 0 | Hydrophobic |
| C14 | CD | LYS- 85 | 4.05 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 132 | 3.9 | 0 | Hydrophobic |
| N1 | O | ASP- 133 | 2.98 | 134.96 | H-Bond (Ligand Donor) |
| O5 | N | VAL- 135 | 2.96 | 166.63 | H-Bond (Protein Donor) |
| C7 | CD1 | LEU- 188 | 3.93 | 0 | Hydrophobic |
| C27 | SG | CYS- 199 | 3.79 | 0 | Hydrophobic |
| C15 | CB | ASP- 200 | 3.74 | 0 | Hydrophobic |
