sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.900 Å
X-ray
2011-01-11
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.920 | 6.920 | 6.920 | 0.000 | 6.920 | 1 |
| 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: | 77.989 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.010 | 637.875 |
| % Hydrophobic | % Polar |
|---|---|
| 61.38 | 38.62 |
| According to VolSite | |
| HET Code: | QAQ |
|---|---|
| Formula: | C18H14N8O |
| Molecular weight: | 358.357 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.42 % |
| Polar Surface area: | 124.57 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 22.6312 | 14.1028 | 22.324 |
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 |
| C9 | CE | MET- 804 | 3.53 | 0 | Hydrophobic |
| C11 | CH2 | TRP- 812 | 3.69 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 831 | 4.22 | 0 | Hydrophobic |
| C15 | CD | LYS- 833 | 4.1 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 838 | 4.02 | 0 | Hydrophobic |
| O1 | OD2 | ASP- 841 | 2.6 | 166.51 | H-Bond (Ligand Donor) |
| O1 | OH | TYR- 867 | 2.69 | 170.16 | H-Bond (Protein Donor) |
| C17 | CG1 | ILE- 879 | 4.31 | 0 | Hydrophobic |
| C18 | CG2 | ILE- 879 | 3.92 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 879 | 4.32 | 0 | Hydrophobic |
| C11 | CG2 | ILE- 881 | 4.1 | 0 | Hydrophobic |
| N3 | N | VAL- 882 | 2.93 | 175.91 | H-Bond (Protein Donor) |
| N7 | O | VAL- 882 | 2.96 | 139.77 | H-Bond (Ligand Donor) |
| N8 | N | ALA- 885 | 3.13 | 163.77 | H-Bond (Protein Donor) |
| C11 | CB | ALA- 885 | 4.06 | 0 | Hydrophobic |
| C8 | CG2 | THR- 887 | 4.25 | 0 | Hydrophobic |
| C4 | SD | MET- 953 | 4.15 | 0 | Hydrophobic |
| C11 | CE | MET- 953 | 3.76 | 0 | Hydrophobic |
| C7 | CE | MET- 953 | 3.65 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 963 | 4 | 0 | Hydrophobic |
| C10 | CD1 | ILE- 963 | 4.42 | 0 | Hydrophobic |
| C18 | CB | ILE- 963 | 3.85 | 0 | Hydrophobic |
| O1 | N | ASP- 964 | 3.12 | 132.2 | H-Bond (Protein Donor) |
| C16 | CB | ASP- 964 | 3.75 | 0 | Hydrophobic |
