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 | 2-(1~{H}-benzimidazol-2-yl)-~{N}-[[3,5-bis(chloranyl)-4-(2-ethylphenyl)phenyl]methyl]ethanamine | Ligand Info | |||
| Canonical SMILES | CCC1=CC=CC=C1C2=C(C=C(C=C2Cl)CNCCC3=NC4=CC=CC=C4N3)Cl | ||||
| InChI | 1S/C24H23Cl2N3/c1-2-17-7-3-4-8-18(17)24-19(25)13-16(14-20(24)26)15-27-12-11-23-28-21-9-5-6-10-22(21)29-23/h3-10,13-14,27H,2,11-12,15H2,1H3,(H,28,29) | ||||
| InChIKey | NIYHCLSRFWAFPP-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 132281899 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6EHK The crystal structure of CK2alpha in complex with CAM4712 and compound 37 | ||||||
| Method | X-ray diffraction | Resolution | 1.40 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
4.118
VAL53
4.557
ASN118
3.798
PHE121
4.216
LEU124
3.730
TYR125
3.516
LEU128
4.110
ILE133
3.987
TYR136
4.537
MET137
4.018
ILE140
3.727
|
|||||
| PDB ID: 5OTY The crystal structure of CK2alpha in complex with CAM4712 | ||||||
| Method | X-ray diffraction | Resolution | 1.48 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
4.161
VAL53
4.477
ASN118
3.689
PHE121
4.188
LEU124
3.722
TYR125
3.590
LEU128
4.101
ILE133
4.003
TYR136
4.513
MET137
4.085
ILE140
3.756
PRO159
2.826
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Second-generation CK2Alpha inhibitors targeting the AlphaD pocket. Chem Sci. 2018 Feb 20;9(11):3041-3049. | ||||
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