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 | 4,5,6,7-tetrabromo-1H-benzo[d][1,2,3]triazole | Ligand Info | |||
| Canonical SMILES | C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br | ||||
| InChI | 1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13) | ||||
| InChIKey | OMZYUVOATZSGJY-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1694 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6TLL HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 4,5,6,7-TETRABROMOBENZOTRIAZOLE (tBBT) | ||||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [1] |
| PDB Sequence |
SGPVPSRARV
11 YTDVNTHRPR21 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 PYFYTVVKDQ331 ARM
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GLN36
0.583
ASP37
4.993
TYR39
3.583
GLN40
4.917
LEU41
3.588
LEU45
4.239
GLY46
4.541
ARG47
4.988
SER51
4.771
VAL53
3.571
VAL66
3.939
VAL67
4.075
LYS68
3.376
ILE69
3.667
ILE95
4.156
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| PDB ID: 7QGE H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) AT PH 8.5 | ||||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [2] |
| PDB Sequence |
SGPVPSRARV
11 YTDVNTHRPR21 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 PYFYTVVKDQ331 ARM
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J Phys Chem B. 2021 Mar 18;125(10):2491-2503. | ||||
| REF 2 | Competition between electrostatic interactions and halogen bonding in the protein-ligand system: structural and thermodynamic studies of 5,6-dibromobenzotriazole-hCK2Alpha complexes. Sci Rep. 2022 Nov 8;12(1):18964. | ||||
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