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 | Adenosine triphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | ZKHQWZAMYRWXGA-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 5957 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5CSH Crystal Structure of CK2alpha with Compound 4 bound | ||||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
PVPSRARVYT
13 DVNTHRPSEY23 WDYESHVVEW33 GNQDDYQLVR43 KLGRGKYSEV53 FEAINITNNE 63 KVVVKILKPV73 KKKKIKREIK83 ILENLRGGPN93 IITLADIVKD103 PVSRTPALVF 113 EHVNNTDFKQ123 LYQTLTDYDI133 RFYMYEILKA143 LDYCHSMGIM153 HRDVKPHNVM 163 IDHEHRKLRL173 IDWGLAEFYH183 PGQEYNVRVA193 SRYFKGPELL203 VDYQMYDYSL 213 DMWSLGCMLA223 SMIFRKEPFF233 HGHDNYDQLV243 RIAKVLGTED253 LYDYIDKYNI 263 ELDPRFNDIL273 GRHSRKRWER283 FVHSENQHLV293 SPEALDFLDK303 LLRYDHQSRL 313 TAREAMEHPY323 FYTV
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| PDB ID: 5OS7 The crystal structure of CK2alpha in complex with compound 4 | ||||||
| Method | X-ray diffraction | Resolution | 1.66 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: 6GMD The crystal structure of CK2alpha in complex with compound 3 | ||||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | Yes | [3] |
| 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: 5OTR The crystal structure of CK2alpha in complex with compound 14 | ||||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | Yes | [2] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:160 or .A:161 or .A:163 or .A:174 or .A:175; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5OSR The crystal structure of CK2alpha in complex with an analogue of compound 1 | ||||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | Yes | [2] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:158 or .A:160 or .A:161 or .A:163 or .A:174; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5OSP The crystal structure of CK2alpha in complex with an analogue of compound 1 | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | Yes | [2] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:53 or .A:66 or .A:68 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:160 or .A:161 or .A:163 or .A:174 or .A:175; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 8AEC Structure of Compound 17 bound to CK2alpha | ||||||
| Method | X-ray diffraction | Resolution | 1.09 Å | Mutation | Yes | [4] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:121 or .A:158 or .A:160 or .A:161 or .A:163 or .A:174 or .A:175; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5CU6 Crystal Structure of CK2alpha | ||||||
| Method | X-ray diffraction | Resolution | 1.36 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:158 or .A:160 or .A:161 or .A:163 or .A:174 or .A:175; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7ZYD Structure of Compound 6 Bound to CK2alpha | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [4] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:121 or .A:158 or .A:160 or .A:161 or .A:163 or .A:174 or .A:175; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6FVF The Structure of CK2alpha with CCh503 bound | ||||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | Yes | [5] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:163 or .A:174; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7ZY2 Crystal structure of compound 7 bound to CK2alpha | ||||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | Yes | [4] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:51 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:156 or .A:158 or .A:160 or .A:161 or .A:163 or .A:174 or .A:175; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5OS8 The crystal structure of CK2alpha in complex with compound 11 | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [2] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:163 or .A:174; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7ZYO Compound 9 Bound to CK2alpha | ||||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | Yes | [4] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:121 or .A:158 or .A:160 or .A:161 or .A:163 or .A:174 or .A:175; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6FVG The Structure of CK2alpha with CCh507 bound | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [5] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:51 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:119 or .A:120 or .A:158 or .A:160 or .A:161 or .A:163 or .A:174 or .A:175; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5CVF Crystal Structure of CK2alpha with Compound 5 bound | ||||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | Yes | [1] |
| PDB Sequence |
GPVPSRARVY
12 TDVNTHRPSE22 YWDYESHVVE32 WGNQDDYQLV42 RKLGRGKYSE52 VFEAINITNN 62 EKVVVKILKP72 VAKIKREIKI84 LENLRGGPNI94 ITLADIVKDP104 VSRTPALVFE 114 HVNNTDFKQL124 YQTLTDYDIR134 FYMYEILKAL144 DYCHSMGIMH154 RDVKPHNVMI 164 DHEHRKLRLI174 DWGLAEFYHP184 GQEYNVRVAS194 RYFKGPELLV204 DYQMYDYSLD 214 MWSLGCMLAS224 MIFRKEPFFH234 GHDNYDQLVR244 IAKVLGTEDL254 YDYIDKYNIE 264 LDPRFNDILG274 RHSRKRWERF284 VHSENQHLVS294 PEALDFLDKL304 LRYDHQSRLT 314 AREAMEHPYF324 YTVVK
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:51 or .A:53 or .A:66 or .A:68 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:158 or .A:160 or .A:161 or .A:163 or .A:174 or .A:175; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU45
4.295
GLY46
4.859
ARG47
3.884
GLY48
3.446
LYS49
4.316
TYR50
3.886
SER51
2.951
VAL53
3.278
VAL66
3.575
LYS68
3.220
ILE95
3.352
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| PDB ID: 8AEK Structure of Compound 14 bound to CK2alpha | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [4] |
| 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
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:45 or .A:46 or .A:47 or .A:48 or .A:53 or .A:66 or .A:95 or .A:113 or .A:114 or .A:115 or .A:116 or .A:118 or .A:158 or .A:160 or .A:161 or .A:163 or .A:174; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 7ZYR Compound 20 Bound to CK2alpha | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [4] |
| 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
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Click to Show 3D Structure of This Binding Site
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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 | Second-generation CK2Alpha inhibitors targeting the AlphaD pocket. Chem Sci. 2018 Feb 20;9(11):3041-3049. | ||||
| REF 3 | Novel non-ATP competitive small molecules targeting the CK2 Alpha/beta interface. Bioorg Med Chem. 2018 Jul 15;26(11):3016-3020. | ||||
| REF 4 | A fragment-based approach leading to the discovery of inhibitors of CK2Alpha with a novel mechanism of action. RSC Med Chem. 2022 Sep 16;13(11):1420-1426. | ||||
| REF 5 | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors. Sci Rep. 2019 Nov 4;9(1):15893. | ||||
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