sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.780 Å
X-ray
2012-10-16
| 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: | 70.540 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.173 | 1049.625 |
| % Hydrophobic | % Polar |
|---|---|
| 54.98 | 45.02 |
| According to VolSite | |
| HET Code: | 17V |
|---|---|
| Formula: | C18H18N4O2S |
| Molecular weight: | 354.426 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.92 % |
| Polar Surface area: | 111.27 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 11.6106 | 14.8675 | 128.331 |
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 |
| S13 | CE | MET- 804 | 4.16 | 0 | Hydrophobic |
| C15 | CE | MET- 804 | 4.16 | 0 | Hydrophobic |
| C3 | CG | PRO- 810 | 3.78 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 831 | 3.99 | 0 | Hydrophobic |
| S13 | CD1 | ILE- 831 | 3.78 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 831 | 3.82 | 0 | Hydrophobic |
| C3 | CD | LYS- 833 | 3.88 | 0 | Hydrophobic |
| C22 | CD2 | TYR- 867 | 3.97 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 879 | 4.3 | 0 | Hydrophobic |
| C18 | CG2 | ILE- 881 | 3.86 | 0 | Hydrophobic |
| O20 | N | VAL- 882 | 3.08 | 169.47 | H-Bond (Protein Donor) |
| C21 | CB | VAL- 882 | 3.7 | 0 | Hydrophobic |
| N25 | O | VAL- 882 | 3.02 | 162.5 | H-Bond (Ligand Donor) |
| C21 | SD | MET- 953 | 4.39 | 0 | Hydrophobic |
| C16 | CE | MET- 953 | 3.55 | 0 | Hydrophobic |
| C14 | SD | MET- 953 | 3.7 | 0 | Hydrophobic |
| C21 | CE1 | PHE- 961 | 3.74 | 0 | Hydrophobic |
| S13 | CD1 | ILE- 963 | 3.78 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 963 | 3.65 | 0 | Hydrophobic |
| C1 | CB | ASP- 964 | 4.45 | 0 | Hydrophobic |
