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 | 5,6-Dibromo-1h-benzotriazole | Ligand Info | |||
| Canonical SMILES | C1=C(C(=CC2=NNN=C21)Br)Br | ||||
| InChI | 1S/C6H3Br2N3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11) | ||||
| InChIKey | DULRVLLMOREPRG-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 6415885 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6TLP HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE | ||||||
| Method | X-ray diffraction | Resolution | 1.93 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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| PDB ID: 7QGD H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 8.5 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 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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GLN36
1.301
TYR39
2.973
GLN40
4.175
LEU41
3.707
LEU45
4.750
ARG47
4.195
VAL53
4.113
VAL66
3.879
VAL67
3.784
LYS68
2.890
ILE69
4.168
GLU81
4.584
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| PDB ID: 7QGC H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 5.5 | ||||||
| Method | X-ray diffraction | Resolution | 2.55 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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| PDB ID: 7QGB H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 6.5 | ||||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [2] |
| PDB Sequence |
GPVPSRARVY
12 TDVNTHRPRE22 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 YFYTVVKDQA332 RM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7M0 or .7M02 or .7M03 or :37M0;style chemicals stick;color identity;select .A:36 or .A:39 or .A:40 or .A:41 or .A:45 or .A:47 or .A:53 or .A:66 or .A:67 or .A:68 or .A:69 or .A:81 or .A:95 or .A:101 or .A:103 or .A:110 or .A:113 or .A:114 or .A:116 or .A:118 or .A:163 or .A:174 or .A:175 or .A:176; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN36
1.121
TYR39
2.976
GLN40
4.088
LEU41
3.904
LEU45
4.626
ARG47
4.106
VAL53
4.020
VAL66
3.926
VAL67
3.891
LYS68
2.870
ILE69
3.824
GLU81
4.598
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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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