sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.550 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 |
|---|---|
| B | 100 % |
| B-Factor: | 84.637 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.080 | 533.250 |
| % Hydrophobic | % Polar |
|---|---|
| 52.53 | 47.47 |
| According to VolSite | |
| HET Code: | FEF |
|---|---|
| Formula: | C20H19N3O4 |
| Molecular weight: | 365.383 g/mol |
| DrugBank ID: | DB07766 |
| Buried Surface Area: | 65.83 % |
| Polar Surface area: | 103.18 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -24.2594 | -2.00141 | 3.30267 |
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 |
| CAS | CD1 | LEU- 46 | 4.08 | 0 | Hydrophobic |
| CBA | CD1 | LEU- 46 | 3.95 | 0 | Hydrophobic |
| CAZ | CB | LEU- 46 | 3.91 | 0 | Hydrophobic |
| CAL | CB | ALA- 47 | 4.11 | 0 | Hydrophobic |
| CAD | CG1 | VAL- 54 | 4.11 | 0 | Hydrophobic |
| CAE | CB | ALA- 67 | 4.22 | 0 | Hydrophobic |
| CAA | CD | LYS- 69 | 4.4 | 0 | Hydrophobic |
| CAB | CE | MET- 89 | 4.5 | 0 | Hydrophobic |
| CAB | CG1 | VAL- 99 | 4.15 | 0 | Hydrophobic |
| CAF | CG2 | VAL- 99 | 4.16 | 0 | Hydrophobic |
| CAB | CD2 | LEU- 121 | 4.23 | 0 | Hydrophobic |
| CAF | CG2 | THR- 123 | 3.97 | 0 | Hydrophobic |
| OAV | N | CYS- 126 | 2.7 | 173.78 | H-Bond (Protein Donor) |
| NAU | O | CYS- 126 | 2.65 | 131.85 | H-Bond (Ligand Donor) |
| CAL | CG | GLN- 129 | 3.93 | 0 | Hydrophobic |
| CAY | CG | GLN- 129 | 4.21 | 0 | Hydrophobic |
| OAP | OD1 | ASN- 178 | 2.71 | 133.16 | H-Bond (Ligand Donor) |
| CAL | CD2 | LEU- 180 | 4.21 | 0 | Hydrophobic |
| CAX | CD2 | LEU- 180 | 4.31 | 0 | Hydrophobic |
| CAE | CD1 | LEU- 180 | 3.86 | 0 | Hydrophobic |
| CAN | SG | CYS- 190 | 4.21 | 0 | Hydrophobic |
| CAA | CB | CYS- 190 | 3.58 | 0 | Hydrophobic |
