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 | N-[(2-Chlorobiphenyl-4-Yl)methyl]-Beta-Alanyl-N-(3-Carboxyphenyl)-Beta-Alaninamide | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)C2=C(C=C(C=C2)CNCCC(=O)NCCC(=O)NC3=CC=CC(=C3)C(=O)O)Cl | ||||
| InChI | 1S/C26H26ClN3O4/c27-23-15-18(9-10-22(23)19-5-2-1-3-6-19)17-28-13-11-24(31)29-14-12-25(32)30-21-8-4-7-20(16-21)26(33)34/h1-10,15-16,28H,11-14,17H2,(H,29,31)(H,30,32)(H,33,34) | ||||
| InChIKey | NZDQDPKZQDWCOF-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 121232389 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5CU3 Crystal Structure of CK2alpha with compound 10 bound | ||||||
| Method | X-ray diffraction | Resolution | 1.79 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
|
|||||
|
|
LEU45
3.780
GLY46
4.733
VAL53
3.827
VAL66
4.068
LYS68
2.801
GLU81
4.572
ILE95
4.042
PHE113
3.245
VAL116
4.323
ASN118
2.918
PHE121
3.302
LEU124
3.788
TYR125
4.656
LEU128
3.451
ASP132
4.739
|
|||||
| PDB ID: 5CU4 Crystal Structure of CK2alpha with Compound 10 bound | ||||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [1] |
| PDB Sequence |
GPVPSRARVY
12 TDVNTHRPSE22 YWDYESHVVE32 WGNQDDYQLV42 RKLGRGKYSE52 VFEAINITNN 62 EKVVVKILKP72 VAAAKIKREI82 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 YFYTVVK
|
|||||
|
|
LEU45
4.706
VAL53
4.054
VAL66
3.822
LYS68
2.807
GLU81
4.608
ILE95
4.044
PHE113
3.229
VAL116
3.877
ASN118
2.874
PHE121
4.234
LEU124
3.779
TYR125
3.617
LEU128
4.111
ILE133
4.186
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Specific inhibition of CK2Alpha from an anchor outside the active site. Chem Sci. 2016 Nov 1;7(11):6839-6845. | ||||
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