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
2006-03-16
| Name: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform |
|---|---|
| ID: | PK3CG_HUMAN |
| AC: | P48736 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.1.153 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 58.784 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.016 | 1366.875 |
| % Hydrophobic | % Polar |
|---|---|
| 46.17 | 53.83 |
| According to VolSite | |
| HET Code: | 039 |
|---|---|
| Formula: | C21H15ClN6O2S |
| Molecular weight: | 450.901 g/mol |
| DrugBank ID: | DB06831 |
| Buried Surface Area: | 66.67 % |
| Polar Surface area: | 121.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 47.3885 | 15.0539 | 32.6341 |
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 |
| CL | CG | LYS- 802 | 4.09 | 0 | Hydrophobic |
| CAI | CE | MET- 804 | 3.76 | 0 | Hydrophobic |
| CAE | CG | MET- 804 | 3.91 | 0 | Hydrophobic |
| CAD | CB | MET- 804 | 3.69 | 0 | Hydrophobic |
| CAD | CB | MET- 804 | 3.69 | 0 | Hydrophobic |
| CAK | CG | PRO- 810 | 3.82 | 0 | Hydrophobic |
| CAU | CZ3 | TRP- 812 | 3.61 | 0 | Hydrophobic |
| CAK | CB | TRP- 812 | 3.62 | 0 | Hydrophobic |
| CAD | CB | TRP- 812 | 3.74 | 0 | Hydrophobic |
| CAK | CG2 | ILE- 831 | 3.89 | 0 | Hydrophobic |
| CAL | CD1 | ILE- 831 | 3.27 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 831 | 3.68 | 0 | Hydrophobic |
| N9 | N | VAL- 882 | 2.83 | 155.81 | H-Bond (Protein Donor) |
| CAQ | CG2 | THR- 886 | 3.84 | 0 | Hydrophobic |
| CAJ | CG2 | THR- 887 | 3.74 | 0 | Hydrophobic |
| CAR | CD | LYS- 890 | 3.87 | 0 | Hydrophobic |
| CAU | CE | MET- 953 | 4.4 | 0 | Hydrophobic |
| C5 | SD | MET- 953 | 3.67 | 0 | Hydrophobic |
| CAP | CE | MET- 953 | 4.44 | 0 | Hydrophobic |
| S6 | SD | MET- 953 | 3.79 | 0 | Hydrophobic |
| CAS | CD1 | ILE- 963 | 4.41 | 0 | Hydrophobic |
