2.900 Å
X-ray
2013-02-11
| 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: | 79.205 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.393 | 587.250 |
| % Hydrophobic | % Polar |
|---|---|
| 49.43 | 50.57 |
| According to VolSite | |

| HET Code: | 1JV |
|---|---|
| Formula: | C22H21F3N6O2S |
| Molecular weight: | 490.501 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.8 % |
| Polar Surface area: | 119.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 19.5242 | 61.6451 | 22.0963 |
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 |
| F31 | SD | MET- 804 | 4.25 | 0 | Hydrophobic |
| F32 | SD | MET- 804 | 3.9 | 0 | Hydrophobic |
| F33 | CG | PRO- 810 | 3.91 | 0 | Hydrophobic |
| C1 | CZ2 | TRP- 812 | 3.96 | 0 | Hydrophobic |
| C3 | CH2 | TRP- 812 | 3.54 | 0 | Hydrophobic |
| F31 | CD1 | ILE- 831 | 3.26 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 831 | 3.8 | 0 | Hydrophobic |
| C30 | CD | LYS- 833 | 4.23 | 0 | Hydrophobic |
| C18 | CG | TYR- 867 | 3.94 | 0 | Hydrophobic |
| S23 | CZ | TYR- 867 | 3.34 | 0 | Hydrophobic |
| C18 | CG2 | ILE- 879 | 4.43 | 0 | Hydrophobic |
| S23 | CG2 | ILE- 879 | 3.56 | 0 | Hydrophobic |
| F31 | CD1 | ILE- 879 | 4.46 | 0 | Hydrophobic |
| C3 | CG2 | ILE- 881 | 3.68 | 0 | Hydrophobic |
| C34 | CG2 | ILE- 881 | 3.73 | 0 | Hydrophobic |
| O16 | N | VAL- 882 | 2.94 | 156.06 | H-Bond (Protein Donor) |
| C17 | CB | VAL- 882 | 3.66 | 0 | Hydrophobic |
| C18 | CG2 | VAL- 882 | 4.23 | 0 | Hydrophobic |
| C3 | CD | LYS- 883 | 3.74 | 0 | Hydrophobic |
| O4 | N | ASP- 884 | 2.8 | 147.31 | H-Bond (Protein Donor) |
| C14 | SD | MET- 953 | 3.99 | 0 | Hydrophobic |
| C17 | SD | MET- 953 | 4.05 | 0 | Hydrophobic |
| C12 | CE | MET- 953 | 3.96 | 0 | Hydrophobic |
| C17 | CE1 | PHE- 961 | 3.84 | 0 | Hydrophobic |
| C18 | CG2 | ILE- 963 | 4.04 | 0 | Hydrophobic |
| S23 | CG2 | ILE- 963 | 3.49 | 0 | Hydrophobic |
| C29 | CD1 | ILE- 963 | 4.45 | 0 | Hydrophobic |