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 Methyl 3-[(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)amino]-3-Oxopropanoate Ligand Info
Canonical SMILES COC(=O)CC(=O)NCCCNCC1=CC(=C(C=C1)C2=CC=CC=C2)Cl
InChI 1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)
InChIKey MTDVIYKGVPWNHL-UHFFFAOYSA-N
PubChem Compound ID 122391189
Drug Binding Sites of Target  Top
PDB ID: 5CU2      Crystal structure of CK2alpha with 2-hydroxy-5-methylbenzoic acid and (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoat bound
Method X-ray diffraction Resolution 1.71 Å Mutation Yes [1]
PDB Sequence
SGPVPSRARV
11
YTDVNTHRPS
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
PYFYTVVK
Residue
Distance (Å)
ASN16
4.092
THR17
3.718
TRP24
3.314
GLN36
3.021
ASP37
3.410
TYR39
3.301
GLN40
3.759
LEU41
3.808
LEU45
3.536
GLY46
3.486
ARG47
4.701
VAL53
4.482
ILE59
4.451
VAL67
3.981
ILE69
3.779
VAL101
4.140
LYS102
3.744
ASP103
3.385
SER106
4.600
THR108
3.164
PRO109
4.383
Residue
Distance (Å)
ALA110
3.636
ASN118
3.418
PHE121
3.839
LEU124
4.632
LEU128
3.898
ASP132
4.698
ILE133
3.553
TYR136
3.612
MET137
3.766
ILE140
3.716
PRO159
2.894
HIS160
2.841
VAL162
2.726
MET163
3.824
ILE164
3.567
ILE174
3.541
HIS183
3.644
PRO184
4.980
GLN186
3.225
MET221
2.332
MET225
3.631
PDB ID: 5CX9      Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound
Method X-ray diffraction Resolution 1.73 Å Mutation Yes [1]
PDB Sequence
SGPVPSRARV
11
YTDVNTHRPS
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
PYFYTVVK
Residue
Distance (Å)
ASN16
4.284
THR17
3.798
TRP24
3.226
GLN36
1.192
ASP37
3.962
TYR39
3.099
GLN40
4.305
LEU41
3.732
LEU45
3.913
GLY46
4.007
ARG47
4.674
VAL53
3.952
VAL67
4.032
ILE69
3.744
VAL101
4.350
LYS102
3.964
ASP103
3.440
PRO104
4.902
SER106
4.365
THR108
3.251
PRO109
4.402
ALA110
3.495
Residue
Distance (Å)
ASN118
3.367
PHE121
3.890
TYR125
3.394
LEU128
4.755
ILE133
3.975
TYR136
3.972
MET137
3.670
ILE140
4.005
LYS158
4.744
PRO159
2.933
HIS160
2.941
ASN161
4.950
VAL162
2.976
MET163
3.834
ILE164
3.754
ILE174
3.650
HIS183
3.645
GLN186
3.039
MET221
2.437
LEU222
4.603
MET225
3.056
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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