Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T51565 | Target Info | |||
| Target Name | Casein kinase II alpha (CSNK2A1) | ||||
| Synonyms | Protein kinase CK2; Casein kinase II subunit alpha; CK2A1; CK II alpha; CK II | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CSNK2A1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | [3-Chloranyl-4-(2-propan-2-ylphenyl)phenyl]methylazanium | Ligand Info | |||
| Canonical SMILES | CC(C)C1=CC=CC=C1C2=C(C=C(C=C2)CN)Cl | ||||
| InChI | 1S/C16H18ClN/c1-11(2)13-5-3-4-6-14(13)15-8-7-12(10-18)9-16(15)17/h3-9,11H,10,18H2,1-2H3 | ||||
| InChIKey | XAFZSQVXSGXDQY-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 132281886 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5OS7 The crystal structure of CK2alpha in complex with compound 4 | ||||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [1] |
| PDB Sequence |
GPVPSRARVY
12 TDVNTHRPSE22 YWDYESHVVE32 WGNQDDYQLV42 RKLGRGKYSE52 VFEAINITNN 62 EKVVVKILKP72 VKKKKIKREI82 KILENLRGGP92 NIITLADIVK102 DPVSRTPALV 112 FEHVNNTDFK122 QLYQTLTDYD132 IRFYMYEILK142 ALDYCHSMGI152 MHRDVKPHNV 162 MIDHEHRKLR172 LIDWGLAEFY182 HPGQEYNVRV192 ASRYFKGPEL202 LVDYQMYDYS 212 LDMWSLGCML222 ASMIFRKEPF232 FHGHDNYDQL242 VRIAKVLGTE252 DLYDYIDKYN 262 IELDPRFNDI272 LGRHSRKRWE282 RFVHSENQHL292 VSPEALDFLD302 KLLRYDHQSR 312 LTAREAMEHP322 YFYTV
|
|||||
|
|
ASN118
3.437
THR119
3.292
ASP120
4.466
PHE121
3.521
LEU124
3.567
TYR125
4.943
LEU128
3.488
ASP132
4.983
ILE133
4.359
TYR136
3.594
MET137
4.236
|
|||||
| PDB ID: 6GMD The crystal structure of CK2alpha in complex with compound 3 | ||||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [2] |
| PDB Sequence |
GPVPSRARVY
12 TDVNTHRPSE22 YWDYESHVVE32 WGNQDDYQLV42 RKLGRGKYSE52 VFEAINITNN 62 EKVVVKILKP72 VKKKKIKREI82 KILENLRGGP92 NIITLADIVK102 DPVSRTPALV 112 FEHVNNTDFK122 QLYQTLTDYD132 IRFYMYEILK142 ALDYCHSMGI152 MHRDVKPHNV 162 MIDHEHRKLR172 LIDWGLAEFY182 HPGQEYNVRV192 ASRYFKGPEL202 LVDYQMYDYS 212 LDMWSLGCML222 ASMIFRKEPF232 FHGHDNYDQL242 VRIAKVLGTE252 DLYDYIDKYN 262 IELDPRFNDI272 LGRHSRKRWE282 RFVHSENQHL292 VSPEALDFLD302 KLLRYDHQSR 312 LTAREAMEHP322 YFYTV
|
|||||
|
|
ASN118
3.437
THR119
3.292
ASP120
4.466
PHE121
3.521
LEU124
3.567
TYR125
4.943
LEU128
3.488
ASP132
4.983
ILE133
4.588
TYR136
3.594
MET137
4.236
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Second-generation CK2Alpha inhibitors targeting the AlphaD pocket. Chem Sci. 2018 Feb 20;9(11):3041-3049. | ||||
| REF 2 | Novel non-ATP competitive small molecules targeting the CK2 Alpha/beta interface. Bioorg Med Chem. 2018 Jul 15;26(11):3016-3020. | ||||
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