sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2013-06-07
| Name: | Ribosomal protein S6 kinase beta-1 |
|---|---|
| ID: | KS6B1_HUMAN |
| AC: | P23443 |
| 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: | 66.883 |
|---|---|
| Number of residues: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.073 | 823.500 |
| % Hydrophobic | % Polar |
|---|---|
| 51.23 | 48.77 |
| According to VolSite | |
| HET Code: | 5FI |
|---|---|
| Formula: | C19H22F3N6 |
| Molecular weight: | 391.413 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.2 % |
| Polar Surface area: | 62.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -38.0517 | 33.7483 | -8.25829 |
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 |
| CAN | CB | LEU- 74 | 4.43 | 0 | Hydrophobic |
| FAC | CB | TYR- 79 | 3.62 | 0 | Hydrophobic |
| CAX | CG2 | VAL- 82 | 4.1 | 0 | Hydrophobic |
| CAN | CG1 | VAL- 82 | 4.11 | 0 | Hydrophobic |
| CAA | CG1 | VAL- 82 | 3.97 | 0 | Hydrophobic |
| CAF | CG2 | VAL- 82 | 3.67 | 0 | Hydrophobic |
| CAA | CB | ALA- 98 | 3.92 | 0 | Hydrophobic |
| CAA | CD | LYS- 100 | 4.38 | 0 | Hydrophobic |
| FAB | CG | LEU- 102 | 4.49 | 0 | Hydrophobic |
| FAD | CD2 | LEU- 102 | 3.32 | 0 | Hydrophobic |
| CAA | CD1 | LEU- 149 | 3.83 | 0 | Hydrophobic |
| N1 | N | LEU- 152 | 2.98 | 174.24 | H-Bond (Protein Donor) |
| C5 | CD1 | LEU- 152 | 3.85 | 0 | Hydrophobic |
| CAN | SD | MET- 202 | 4.38 | 0 | Hydrophobic |
| CAM | SD | MET- 202 | 3.51 | 0 | Hydrophobic |
| CAM | CG2 | THR- 212 | 3.9 | 0 | Hydrophobic |
| NAR | OD1 | ASP- 213 | 3.13 | 158.78 | H-Bond (Ligand Donor) |
| NAR | OD2 | ASP- 213 | 3.32 | 141.13 | H-Bond (Ligand Donor) |
| FAD | CB | LEU- 216 | 3.9 | 0 | Hydrophobic |
| CAX | CG | LYS- 218 | 3.89 | 0 | Hydrophobic |
