sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2013-09-04
| Name: | Beta-adrenergic receptor kinase 1 |
|---|---|
| ID: | ARBK1_HUMAN |
| AC: | P25098 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 2.7.11.15 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 88.687 |
|---|---|
| Number of residues: | 36 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.690 | 661.500 |
| % Hydrophobic | % Polar |
|---|---|
| 47.45 | 52.55 |
| According to VolSite | |
| HET Code: | 29X |
|---|---|
| Formula: | C20H20FN2O2 |
| Molecular weight: | 339.383 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.48 % |
| Polar Surface area: | 55.27 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -19.704 | 27.5499 | 17.5741 |
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 |
| C19 | CD1 | ILE- 197 | 3.91 | 0 | Hydrophobic |
| C20 | CB | VAL- 205 | 4.29 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 205 | 3.64 | 0 | Hydrophobic |
| C16 | CG2 | VAL- 205 | 4.04 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 205 | 3.77 | 0 | Hydrophobic |
| C18 | CB | ALA- 218 | 4.47 | 0 | Hydrophobic |
| F21 | CG | LYS- 220 | 3.99 | 0 | Hydrophobic |
| F21 | CD2 | LEU- 222 | 3.46 | 0 | Hydrophobic |
| N23 | O | ASP- 272 | 2.75 | 162.06 | H-Bond (Ligand Donor) |
| C18 | CB | MET- 274 | 4.32 | 0 | Hydrophobic |
| O25 | N | MET- 274 | 2.62 | 147.15 | H-Bond (Protein Donor) |
| N10 | OD2 | ASP- 278 | 3.98 | 0 | Ionic (Ligand Cationic) |
| N10 | O | ALA- 321 | 2.82 | 133.78 | H-Bond (Ligand Donor) |
| C13 | CD1 | LEU- 324 | 4.41 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 324 | 3.91 | 0 | Hydrophobic |
| C17 | CD1 | LEU- 324 | 3.34 | 0 | Hydrophobic |
| C13 | CB | SER- 334 | 4.47 | 0 | Hydrophobic |
| C20 | CB | ALA- 480 | 3.67 | 0 | Hydrophobic |
| C8 | CB | ALA- 482 | 4.43 | 0 | Hydrophobic |
