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 | Myo-inositol hexaphosphate | Ligand Info | |||
| Canonical SMILES | C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O | ||||
| InChI | 1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) | ||||
| InChIKey | IMQLKJBTEOYOSI-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 890 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5CVH Crystal Structure of CK2alpha | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [1] |
| PDB Sequence |
SGPVPSRARV
11 YTDVNTHRPS21 EYWDYESHVV31 EWGNQDDYQL41 VRKLGRGKYS51 EVFEAINITN 61 NEKVVVKILK71 PVKKKKIKRE81 IKILENLRGG91 PNIITLADIV101 KDPVSRTPAL 111 VFEHVNNTDF121 KQLYQTLTDY131 DIRFYMYEIL141 KALDYCHSMG151 IMHRDVKPHN 161 VMIDHEHRKL171 RLIDWGLAEF181 YHPGQEYNVR191 VASRYFKGPE201 LLVDYQMYDY 211 SLDMWSLGCM221 LASMIFRKEP231 FFHGHDNYDQ241 LVRIAKVLGT251 EDLYDYIDKY 261 NIELDPRFND271 ILGRHSRKRW281 ERFVHSENQH291 LVSPEALDFL301 DKLLRYDHQS 311 RLTAREAMEH321 PYFYTVV
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| PDB ID: 5MOE Crystal Structure of CK2alpha with N-(3-(((2-chloro-[1,1'-biphenyl]-4-yl)methyl)amino)propyl)methanesulfonamide bound | ||||||
| Method | X-ray diffraction | Resolution | 1.89 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
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| PDB ID: 5MPJ 1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine | ||||||
| Method | X-ray diffraction | Resolution | 2.14 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 YFYTVV
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Specific inhibition of CK2Alpha from an anchor outside the active site. Chem Sci. 2016 Nov 1;7(11):6839-6845. | ||||
| REF 2 | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg Med Chem. 2017 Jul 1;25(13):3471-3482. | ||||
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