sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.160 Å
X-ray
2013-09-10
| Name: | Cyclin-G-associated kinase |
|---|---|
| ID: | GAK_HUMAN |
| AC: | O14976 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 47.319 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.988 | 756.000 |
| % Hydrophobic | % Polar |
|---|---|
| 45.09 | 54.91 |
| According to VolSite | |
| HET Code: | 824 |
|---|---|
| Formula: | C20H12N2O3 |
| Molecular weight: | 328.321 g/mol |
| DrugBank ID: | DB04608 |
| Buried Surface Area: | 68.95 % |
| Polar Surface area: | 82.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 34.0996 | 18.5011 | -44.0745 |
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 |
| C18 | CB | LEU- 46 | 3.86 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 46 | 3.83 | 0 | Hydrophobic |
| C14 | CB | ALA- 47 | 4.44 | 0 | Hydrophobic |
| C16 | CB | ALA- 47 | 4.16 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 54 | 4.28 | 0 | Hydrophobic |
| C1 | CG2 | VAL- 54 | 3.9 | 0 | Hydrophobic |
| C8 | CG1 | VAL- 54 | 4.19 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 54 | 4.08 | 0 | Hydrophobic |
| C7 | CG2 | VAL- 54 | 4.22 | 0 | Hydrophobic |
| C3 | CB | ALA- 67 | 3.96 | 0 | Hydrophobic |
| C8 | CB | LYS- 69 | 4.5 | 0 | Hydrophobic |
| C10 | CD | LYS- 69 | 3.52 | 0 | Hydrophobic |
| C10 | CE | MET- 89 | 3.76 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 121 | 4.38 | 0 | Hydrophobic |
| O2 | OG1 | THR- 123 | 2.68 | 149.9 | H-Bond (Protein Donor) |
| N1 | O | GLU- 124 | 2.79 | 162.97 | H-Bond (Ligand Donor) |
| O1 | N | CYS- 126 | 3.06 | 166.53 | H-Bond (Protein Donor) |
| C18 | CG | GLN- 129 | 3.93 | 0 | Hydrophobic |
| C14 | CD2 | LEU- 180 | 4.28 | 0 | Hydrophobic |
| C15 | CD2 | LEU- 180 | 3.9 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 180 | 3.47 | 0 | Hydrophobic |
| C12 | SG | CYS- 190 | 3.49 | 0 | Hydrophobic |
| C2 | SG | CYS- 190 | 3.98 | 0 | Hydrophobic |
