Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T73725 | Target Info | |||
| Target Name | CDC-like kinase 2 (CLK2) | ||||
| Synonyms | Dual specificity protein kinase CLK2 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | CLK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| 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: 6KHE Crystal structure of CLK2 in complex with CX-4945 | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
EDDAEGHLIY
153 HVGDWLQERY163 EIVSTLGEGT173 FGRVVQCVDH183 RRGGARVALK193 IIKNVEKYKE 203 AARLEINVLE213 KINEKDPDNK223 NLCVQMFDWF233 DYHGHMCISF243 ELLGLSTFDF 253 LKDNNYLPYP263 IHQVRHMAFQ273 LCQAVKFLHD283 NKLTHTDLKP293 ENILFVNSDY 303 ELTYNLEKKR313 DERSVKSTAV323 RVVDFGSATF333 DHEHHSTIVS343 TRHYRAPEVI 353 LELGWSQPCD363 VWSIGCIIFE373 YYVGFTLFQT383 HDNREHLAMM393 ERILGPIPSR 403 MIRKTRKQKY413 FYRGRLDWDE423 NTSAGRYVRE433 NCKPLRRYLT443 SEAEEHHQLF 453 DLIESMLEYE463 PAKRLTLGEA473 LQHPFFARLR483 AE
|
|||||
|
|
LEU169
3.250
GLY170
3.612
GLU171
3.649
GLY172
4.180
PHE174
3.612
GLY175
4.828
VAL177
3.413
ALA191
3.395
LYS193
3.012
GLU208
4.197
VAL227
4.230
|
|||||
| PDB ID: 6FYL X-ray structure of CLK2-KD(136-496)/CX-4945 at 1.95A | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
EDDAEGHLIY
153 HVGDWLQERY163 EIVSTLGEGT173 FGRVVQCVDH183 RRGGARVALK193 IIKNVEKYKE 203 AARLEINVLE213 KINEKDPDNK223 NLCVQMFDWF233 DYHGHMCISF243 ELLGLSTFDF 253 LKDNNYLPYP263 IHQVRHMAFQ273 LCQAVKFLHD283 NKLTHTDLKP293 ENILFVNSDY 303 ELTYNLEKKR313 DERSVKSTAV323 RVVDFGSATF333 DHEHHSTIVS343 TRHYRAPEVI 353 LELGWSQPCD363 VWSIGCIIFE373 YYVGFTLFQT383 HDNREHLAMM393 ERILGPIPSR 403 MIRKTRKQKY413 FYRGRLDWDE423 NTSAGRYVRE433 NCKPLRRYLT443 SEAEEHHQLF 453 DLIESMLEYE463 PAKRLTLGEA473 LQHPFFARLR483
|
|||||
|
|
LEU169
3.665
GLY170
3.585
GLU171
3.490
GLY172
3.906
PHE174
3.189
GLY175
4.499
ARG176
4.851
VAL177
3.708
ALA191
3.393
LYS193
3.054
GLU208
4.254
|
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| 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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