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 | N-(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)acetamide | Ligand Info | |||
| Canonical SMILES | CC(=O)NCCCNCC1=CC(=C(C=C1)C2=CC=CC=C2)Cl | ||||
| InChI | 1S/C18H21ClN2O/c1-14(22)21-11-5-10-20-13-15-8-9-17(18(19)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22) | ||||
| InChIKey | YKOOMRAFJFSHPY-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 122391188 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5CTP Crystal structure of CK2alpha with N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound | ||||||
| Method | X-ray diffraction | Resolution | 2.03 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: 5CU0 Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and N-(3-(3-chloro-4-(phenyl)benzylamino)propyl)acetamide bound | ||||||
| Method | X-ray diffraction | Resolution | 2.18 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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GLN36
3.516
ASP37
3.478
TYR39
3.114
GLN40
4.807
LEU41
3.990
VAL67
3.996
ILE69
3.480
VAL101
4.226
LYS102
3.978
ASP103
3.481
SER106
4.855
THR108
3.501
PRO109
4.487
ALA110
3.556
ASN118
3.592
PHE121
3.687
LEU124
4.397
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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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