Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T46685 | Target Info | |||
| Target Name | CDC-like kinase 1 (CLK1) | ||||
| Synonyms | Dual specificity protein kinase CLK1; CLK; CDClike kinase 1 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | CLK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | TG003 | Ligand Info | |||
| Canonical SMILES | CCN1C2=C(C=CC(=C2)OC)SC1=CC(=O)C | ||||
| InChI | 1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7- | ||||
| InChIKey | BGVLELSCIHASRV-QPEQYQDCSA-N | ||||
| PubChem Compound ID | 1893668 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6YTD CLK1 V324A mutant bound with benzothiazole Tg003 (Cpd 2) | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVAD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKKSI
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| PDB ID: 6YTE CLK1 bound with benzothiazole Tg003 (Cpd 2) | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
MHLICQSGDV
156 LSARYEIVDT166 LGEGAFGKVV176 ECIDHKAGGR186 HVAVKIVKNV196 DRYCEAARSE 206 IQVLEHLNTT216 DPNSTFRCVQ226 MLEWFEHHGH236 ICIVFELLGL246 STYDFIKENG 256 FLPFRLDHIR266 KMAYQICKSV276 NFLHSNKLTH286 TDLKPENILF296 VQSDYTEAYN 306 PKIKRDERTL316 INPDIKVVDF326 GSATYDDEHH336 STLVSTRHYR346 APEVILALGW 356 SQPCDVWSIG366 CILIEYYLGF376 TVFPTHDSKE386 HLAMMERILG396 PLPKHMIQKT 406 RKRKYFHHDR416 LDWDEHSSAG426 RYVSRACKPL436 KEFMLSQDVE446 HERLFDLIQK 456 MLEYDPAKRI466 TLREALKHPF476 FDLLKKSI
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity. J Med Chem. 2020 Sep 24;63(18):10224-10234. | ||||
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