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 T21585 Target Info
Target Name CDC-like kinase 3 (CLK3)
Synonyms Dual specificity protein kinase CLK3
Target Type Literature-reported Target
Gene Name CLK3
Biochemical Class Kinase
UniProt ID
CLK3_HUMAN
Ligand General Information  Top
Ligand Name CX-4945 Ligand Info
Canonical SMILES C1=CC(=CC(=C1)Cl)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4
InChI 1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
InChIKey MUOKSQABCJCOPU-UHFFFAOYSA-N
PubChem Compound ID 24748573
Drug Binding Sites of Target  Top
PDB ID: 6KHF      Crystal structure of CLK3 in complex with CX-4945
Method X-ray diffraction Resolution 2.60 Å Mutation No [1]
PDB Sequence
GHLVCRIGDW
151
LQEDYEIVGN
161
LGEGTFGKVV
171
ECLDHARGKS
181
QVALKIIRNV
191

GKYREAARLE
201
INVLKKIKEK
211
DKENKFLCVL
221
MSDWFNFHGH
231
MCIAFELLGK
241

NTFEFLKENN
251
FQPYPLPHVR
261
HMAYQLCHAL
271
RFLHENQLTH
281
TDLKPENILF
291

VNSEFSVKNT
314
SIRVADFGSA
324
TFDHEHHTTI
334
VATRHYRPPE
344
VILELGWAQP
354

CDVWSIGCIL
364
FEYYRGFTLF
374
QTHENREHLV
384
MMEKILGPIP
394
SHMIHRTRKQ
404

KYFYKGGLVW
414
DENSSDGRYV
424
KENCKPLKSY
434
MLQDSLEHVQ
444
LFDLMRRMLE
454

FDPAQRITLA
464
EALLHPFFAG
474
LTPEERS
Residue
Distance (Å)
LEU162
3.589
GLY163
3.392
GLU164
3.494
GLY165
4.119
PHE167
3.471
GLY168
4.891
VAL170
3.758
ALA184
3.222
LYS186
2.686
GLU201
4.448
VAL220
4.219
Residue
Distance (Å)
PHE236
3.415
GLU237
4.118
LEU238
3.454
LEU239
2.841
GLY240
4.248
ASN242
4.928
LEU290
3.621
ALA319
3.898
ASP320
2.777
PHE321
4.409
PDB ID: 6FYP      X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/CX-4945 AT 2.29A
Method X-ray diffraction Resolution 2.29 Å Mutation No [2]
PDB Sequence
SVEDDKEGHL
144
VCRIGDWLQE
154
RYEIVGNLGE
164
GTFGKVVECL
174
DHARGKSQVA
184

LKIIRNVGKY
194
REAARLEINV
204
LKKIKEKDKE
214
NKFLCVLMSD
224
WFNFHGHMCI
234

AFELLGKNTF
244
EFLKENNFQP
254
YPLPHVRHMA
264
YQLCHALRFL
274
HENQLTHTDL
284

KPENILFVNS
294
EFETLYNEHK
304
SCEEKSVKNT
314
SIRVADFGSA
324
TFDHEHHTTI
334

VATRHYRPPE
344
VILELGWAQP
354
CDVWSIGCIL
364
FEYYRGFTLF
374
QTHENREHLV
384

MMEKILGPIP
394
SHMIHRTRKQ
404
KYFYKGGLVW
414
DENSSDGRYV
424
KENCKPLKSY
434

MLQDSLEHVQ
444
LFDLMRRMLE
454
FDPAQRITLA
464
EALLHPFFAG
474
LTPEERSF
Residue
Distance (Å)
LEU162
3.483
GLY163
3.714
GLU164
3.514
GLY165
4.261
PHE167
3.454
VAL170
3.760
ALA184
3.275
LYS186
2.755
GLU201
4.503
VAL220
3.853
PHE236
3.484
Residue
Distance (Å)
GLU237
3.673
LEU238
3.771
LEU239
2.983
GLY240
3.903
ASN242
3.380
GLU287
4.208
LEU290
3.624
ALA319
3.913
ASP320
2.798
PHE321
4.287
References  Top
REF 1 Structural Basis for the Selective Inhibition of Cdc2-Like Kinases by CX-4945. Biomed Res Int. 2019 Aug 18;2019:6125068.
REF 2 X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome. ChemMedChem. 2018 Sep 19;13(18):1997-2007.

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