PPIRE10269
Target Protein Information
| Protein_Name | Casein kinase II subunit alpha |
|---|---|
| Protein_Sequence | MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQARMGSSSMPGGSTPVSSANMMSGISSVPTPSPLGPLAGSPVIAAANPLGMPVPAAAGAQQ |
| Organism_Source | Homo sapiens |
| Functional_Classification | kinases |
| Cellular_Localization | Cytoplasm |
| Gene_Names | CSNK2A1 |
| UniProt_ID | P68400 |
| Protein-Protein Interaction Networks | |
Peptide Basic Information
| Peptide_Name | Pc |
|---|---|
| Peptide_Sequence | CRLYGFKIHXC |
| Peptide_Length | 11 |
| Peptide_SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@@H](CS)C(=O)O |
| Chemical_Modification | X10=unknown |
| Cyclization_Method | Side chain-side chain cyclization; C1<->C11; disulfide bond |
| Linear/Cyclic | Cyclic |
| N-terminal_Modification | Free |
| C-terminal_Modification | Free |
| Amino_Acid_Distribution | |
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Peptide Physicochemical
| Molecular_Weight | 1296.57 |
|---|---|
| Aliphatic_Index | 70.90909 |
| Aromaticity | 0.18182 |
| Average_Rotatable_Bonds | 3.72727 |
| Charge_at_pH_7 | 1.96380 |
| Isoelectric_Point | 8.80102 |
|---|---|
| Number_of_Hydrogen_Bond_Acceptors | 18 |
| Number_of_Hydrogen_Bond_Donors | 20 |
| Topological_Polar_Surface_Area | 491.15000 |
| X_logP_energy | -2.99003 |
Interaction Information
| Affinity | IC50=3 mM |
|---|---|
| Affinity_Assay | Enzyme Inhibition Kinetics |
| PDB_ID | 4IB5 |
| Type | antagonist |
| Structure | |
Reference Information
| Document_Type | Research Articles |
|---|---|
| Title | Underlying mechanisms of cyclic peptide inhibitors interrupting the interaction of CK2Alpha/CK2Beta: comparative molecular dynamics simulation studies. |
| Release_Year | 2016 |
| PMID | 26974875 |
| DOI | 10.1039/c5cp06276d |