Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
CSK21_HUMAN
Ligand General Information  Top
Ligand Name 2-(3,4-Dichlorophenyl)ethanamine Ligand Info
Canonical SMILES C1=CC(=C(C=C1CCN)Cl)Cl
InChI 1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
InChIKey MQPUAVYKVIHUJP-UHFFFAOYSA-N
PubChem Compound ID 217958
Drug Binding Sites of Target  Top
PDB ID: 5CLP      Crystal Structure of CK2alpha with 3,4-dichlorophenethylamine bound
Method X-ray diffraction Resolution 1.68 Å Mutation Yes [1]
PDB Sequence
GPVPSRARVY
12
TDVNTHRPSE
22
YWDYESHVVE
32
WGNQDDYQLV
42
RKLGRGKYSE
52

VFEAINITNN
62
EKVVVKILKP
72
VKKKKIKREI
82
KILENLRGGP
92
NIITLADIVK
102

DPVSRTPALV
112
FEHVNNTDQT
127
LTDYDIRFYM
137
YEILKALDYC
147
HSMGIMHRDV
157

KPHNVMIDHE
167
HRKLRLIDWG
177
LAEFYHPGQE
187
YNVRVASRYF
197
KGPELLVDYQ
207

MYDYSLDMWS
217
LGCMLASMIF
227
RKEPFFHGHD
237
NYDQLVRIAK
247
VLGTEDLYDY
257

IDKYNIELDP
267
RFNDILGRHS
277
RKRWERFVHS
287
ENQHLVSPEA
297
LDFLDKLLRY
307

DHQSRLTARE
317
AMEHPYFYTV
327
VK
Residue
Distance (Å)
GLN36
3.448
TYR39
3.059
GLN40
4.197
LEU41
3.618
LEU45
3.580
GLY46
3.333
ARG47
4.415
VAL53
3.606
VAL66
3.697
VAL67
3.820
LYS68
2.731
ILE69
3.308
GLU81
4.524
ILE95
3.627
VAL101
3.901
ASP103
2.849
ALA110
4.064
VAL112
4.931
PHE113
3.757
GLU114
4.077
VAL116
4.769
ASN118
4.861
LEU128
3.458
ASP132
4.773
ILE133
3.721
Residue
Distance (Å)
TYR136
3.607
MET137
3.912
ILE140
3.775
LYS158
4.800
PRO159
3.069
HIS160
3.311
ASN161
2.777
VAL162
2.763
MET163
3.525
ILE164
3.574
ILE174
3.565
ASP175
2.804
MET221
3.203
MET225
3.471
GLU282
3.003
ARG283
2.342
PHE284
3.704
VAL285
3.170
HIS286
3.786
SER287
3.745
GLN290
3.249
VAL293
2.761
SER294
4.066
PRO295
4.873
LEU298
4.383
PDB ID: 7AT5      Structure of protein kinase ck2 catalytic subunit (csnk2a1 gene product) in complex with the bivalent inhibitor KN2
Method X-ray diffraction Resolution 1.77 Å Mutation No [2]
PDB Sequence
SGPVPSRARV
11
YTDVNTHRPR
21
EYWDYESHVV
31
EWGNQDDYQL
41
VRKLGRGKYS
51

EVFEAINITN
61
NEKVVVKILK
71
PVKKKKIKRE
81
IKILENLRGG
91
PNIITLADIV
101

KDPVSRTPAL
111
VFEHVNNTDF
121
KQLYQTLTDY
131
DIRFYMYEIL
141
KALDYCHSMG
151

IMHRDVKPHN
161
VMIDHEHRKL
171
RLIDWGLAEF
181
YHPGQEYNVR
191
VASRYFKGPE
201

LLVDYQMYDY
211
SLDMWSLGCM
221
LASMIFRKEP
231
FFHGHDNYDQ
241
LVRIAKVLGT
251

EDLYDYIDKY
261
NIELDPRFND
271
ILGRHSRKRW
281
ERFVHSENQH
291
LVSPEALDFL
301

DKLLRYDHQS
311
RLTAREAMEH
321
PYFYTVVKDQ
331
AR
Residue
Distance (Å)
GLN36
3.011
ASP37
3.437
TYR39
3.350
GLN40
4.333
LEU41
4.050
VAL67
3.918
Residue
Distance (Å)
ILE69
3.940
VAL101
3.749
ASP103
3.536
PRO104
3.857
ALA110
3.388
VAL112
4.860
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 Molecular Plasticity of Crystalline CK2Alpha' Leads to KN2, a Bivalent Inhibitor of Protein Kinase CK2 with Extraordinary Selectivity. J Med Chem. 2022 Jan 27;65(2):1302-1312.

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