sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.850 Å
X-ray
2011-01-31
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.330 | 8.330 | 8.330 | 0.000 | 8.330 | 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: | 78.644 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.304 | 860.625 |
| % Hydrophobic | % Polar |
|---|---|
| 57.65 | 42.35 |
| According to VolSite | |
| HET Code: | QK0 |
|---|---|
| Formula: | C20H14ClFN4O3S2 |
| Molecular weight: | 476.932 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 64.19 % |
| Polar Surface area: | 137.66 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 23.0108 | 14.5532 | 21.7287 |
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 |
| C30 | CE | MET- 804 | 3.76 | 0 | Hydrophobic |
| C13 | CH2 | TRP- 812 | 3.93 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 831 | 4.26 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 831 | 3.81 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 831 | 3.62 | 0 | Hydrophobic |
| CL20 | CD2 | LEU- 838 | 4.42 | 0 | Hydrophobic |
| N18 | OH | TYR- 867 | 3.45 | 122.82 | H-Bond (Protein Donor) |
| C16 | CD1 | ILE- 879 | 3.99 | 0 | Hydrophobic |
| C2 | CG2 | ILE- 879 | 3.64 | 0 | Hydrophobic |
| C13 | CG2 | ILE- 881 | 4.18 | 0 | Hydrophobic |
| N10 | O | VAL- 882 | 2.78 | 162.4 | H-Bond (Ligand Donor) |
| N7 | N | VAL- 882 | 3.05 | 140.91 | H-Bond (Protein Donor) |
| C3 | CG2 | VAL- 882 | 4.43 | 0 | Hydrophobic |
| C13 | CB | ALA- 885 | 4.26 | 0 | Hydrophobic |
| F31 | CG2 | THR- 887 | 4.5 | 0 | Hydrophobic |
| S9 | CE | MET- 953 | 3.69 | 0 | Hydrophobic |
| C5 | SD | MET- 953 | 3.92 | 0 | Hydrophobic |
| C6 | CD1 | ILE- 963 | 4.08 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 963 | 4.43 | 0 | Hydrophobic |
| C11 | CB | ILE- 963 | 3.96 | 0 | Hydrophobic |
| C2 | CG2 | ILE- 963 | 3.82 | 0 | Hydrophobic |
| C28 | CD1 | ILE- 963 | 3.93 | 0 | Hydrophobic |
| C26 | CB | ASP- 964 | 4.42 | 0 | Hydrophobic |
| CL20 | CB | ASP- 964 | 3.54 | 0 | Hydrophobic |
| C16 | CB | ASP- 964 | 4.5 | 0 | Hydrophobic |
| N18 | N | ASP- 964 | 3.07 | 143.78 | H-Bond (Protein Donor) |
