Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: CX-4945 | Ligand Info | |||||
| Structure Description | X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/CX-4945 AT 2.29A | PDB:6FYP | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [1] |
| PDB Sequence |
SVEDDKEGHL
144 VCRIGDWLQE154 RYEIVGNLGE164 GTFGKVVECL174 DHARGKSQVA184 LKIIRNVGKY 194 REAARLEINV204 LKKIKEKDKE214 NKFLCVLMSD224 WFNFHGHMCI234 AFELLGKNTF 244 EFLKENNFQP254 YPLPHVRHMA264 YQLCHALRFL274 HENQLTHTDL284 KPENILFVNS 294 EFETLYNEHK304 SCEEKSVKNT314 SIRVADFGSA324 TFDHEHHTTI334 VATRHYRPPE 344 VILELGWAQP354 CDVWSIGCIL364 FEYYRGFTLF374 QTHENREHLV384 MMEKILGPIP 394 SHMIHRTRKQ404 KYFYKGGLVW414 DENSSDGRYV424 KENCKPLKSY434 MLQDSLEHVQ 444 LFDLMRRMLE454 FDPAQRITLA464 EALLHPFFAG474 LTPEERSF
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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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cdk1/2 inhibitor III | Ligand Info | |||||
| Structure Description | Crystal Structure of the Human CLK3 in complex with DKI | PDB:2WU6 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [2] |
| PDB Sequence |
RSVEDDKEGH
143 LVCRIGDWLQ153 ERYEIVGNLG163 EGTFGKVVEC173 LDHARGKSQV183 ALKIIRNVGK 193 YREAARLEIN203 VLKKIKEKDK213 ENKFLCVLMS223 DWFNFHGHMC233 IAFELLGKNT 243 FEFLKENNFQ253 PYPLPHVRHM263 AYQLCHALRF273 LHENQLTHTD283 LKPENILFVN 293 SEFETLYNEH303 KSCEEKSVKN313 TSIRVADFGS323 ATFDHEHHTT333 IVATRHYRPP 343 EVILELGWAQ353 PCDVWSIGCI363 LFEYYRGFTL373 FQTHENREHL383 VMMEKILGPI 393 PSHMIHRTRK403 QKYFYKGGLV413 WDENSSDGRY423 VKENCKPLKS433 YMLQDSLEHV 443 QLFDLMRRML453 EFDPAQRITL463 AEALLHPFFA473 GLTPEERSFH483 |
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ASN161
4.255
LEU162
2.837
GLY163
4.927
PHE167
4.678
VAL170
3.258
ALA184
3.430
LYS186
4.155
VAL220
3.637
PHE236
3.560
GLU237
2.919
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| Ligand Name: KH-CB19 | Ligand Info | |||||
| Structure Description | Crystal Structure of the Human CLK3 in complex with V25 | PDB:2WU7 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
SVEDDKEGHL
144 VCRIGDWLQE154 RYEIVGNLGE164 GTFGKVVECL174 DHARGKSQVA184 LKIIRNVGKY 194 REAARLEINV204 LKKIKEKDKE214 NKFLCVLMSD224 WFNFHGHMCI234 AFELLGKNTF 244 EFLKENNFQP254 YPLPHVRHMA264 YQLCHALRFL274 HENQLTHTDL284 KPENILFVNS 294 EFETLYNEHK304 SCEEKSVKNT314 SIRVADFGSA324 TFDHEHHTTI334 VATRHYRPPE 344 VILELGWAQP354 CDVWSIGCIL364 FEYYRGFTLF374 QTHENREHLV384 MMEKILGPIP 394 SHMIHRTRKQ404 KYFYKGGLVW414 DENSSDGRYV424 KENCKPLKSY434 MLQDSLEHVQ 444 LFDLMRRMLE454 FDPAQRITLA464 EALLHPFFAG474 LTPEERSF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V25 or .V252 or .V253 or :3V25;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:167 or .A:170 or .A:184 or .A:186 or .A:201 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:242 or .A:287 or .A:288 or .A:290 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU162
3.524
GLY163
3.367
GLU164
3.410
GLY165
4.246
PHE167
3.590
VAL170
3.508
ALA184
3.352
LYS186
2.794
GLU201
4.330
VAL220
3.490
PHE236
3.646
|
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| Ligand Name: TG003 | Ligand Info | |||||
| Structure Description | CLK3 A319V mutant bound with benzothiazole Tg003 (Cpd 2) | PDB:6YTY | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [3] |
| PDB Sequence |
QSSKRSSRSV
136 EDDKEGHLVC146 RIGDWLQERY156 EIVGNLGEGT166 FGKVVECLDH176 ARGKSQVALK 186 IIRNVGKYRE196 AARLEINVLK206 KIKEKDKENK216 FLCVLMSDWF226 NFHGHMCIAF 236 ELLGKNTFEF246 LKENNFQPYP256 LPHVRHMAYQ266 LCHALRFLHE276 NQLTHTDLKP 286 ENILFVNSEF296 ETLYNEHCEE308 KSVKNTSIRV318 VDFGSATFDH328 EHHTTIVATR 338 HYRPPEVILE348 LGWAQPCDVW358 SIGCILFEYY368 RGFTLFQTHE378 NREHLVMMEK 388 ILGPIPSHMI398 HRTRKQKYFY408 KGGLVWDENS418 SDGRYVKENC428 KPLKSYMLQD 438 SLEHVQLFDL448 MRRMLEFDPA458 QRITLAEALL468 HPFFAGLTPE478 ERS |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAE or .EAE2 or .EAE3 or :3EAE;style chemicals stick;color identity;select .A:162 or .A:163 or .A:167 or .A:170 or .A:184 or .A:186 or .A:201 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:290 or .A:319 or .A:320; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 5-(1,3-Benzodioxol-5-Ylmethyl)-2-(Phenylamino)-4h-Imidazol-4-One | Ligand Info | |||||
| Structure Description | Crystal Structure of human CDC-like kinase 3 isoform in complex with leucettine L41 | PDB:3RAW | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [4] |
| PDB Sequence |
RSVEDDKEGH
143 LVCRIGDWLQ153 ERYEIVGNLG163 EGTFGKVVEC173 LDHARGKSQV183 ALKIIRNVGK 193 YREAARLEIN203 VLKKIKEKDK213 ENKFLCVLMS223 DWFNFHGHMC233 IAFELLGKNT 243 FEFLKENNFQ253 PYPLPHVRHM263 AYQLCHALRF273 LHENQLTHTD283 LKPENILFVN 293 SEFETLYNEH303 KSCEEKSVKN313 TSIRVADFGS323 ATFDHEHHTT333 IVATRHYRPP 343 EVILELGWAQ353 PCDVWSIGCI363 LFEYYRGFTL373 FQTHENREHL383 VMMEKILGPI 393 PSHMIHRTRK403 QKYFYKGGLV413 WDENSSDGRY423 VKENCKPLKS433 YMLQDSLEHV 443 QLFDLMRRML453 EFDPAQRITL463 AEALLHPFFA473 GLTPEERSFH483 T |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3RA or .3RA2 or .3RA3 or :33RA;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:167 or .A:170 or .A:184 or .A:186 or .A:201 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:242 or .A:287 or .A:288 or .A:290 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU162
3.934
GLY163
3.955
GLU164
4.101
PHE167
3.420
VAL170
3.650
ALA184
3.352
LYS186
3.248
GLU201
3.691
VAL220
4.312
PHE236
3.682
|
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| Ligand Name: 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/Cpd-2 AT 1.42A | PDB:6FYR | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [1] |
| PDB Sequence |
SSKRSSRSVE
137 DDKEGHLVCR147 IGDWLQERYE157 IVGNLGEGTF167 GKVVECLDHA177 RGKSQVALKI 187 IRNVGKYREA197 ARLEINVLKK207 IKEKDKENKF217 LCVLMSDWFN227 FHGHMCIAFE 237 LLGKNTFEFL247 KENNFQPYPL257 PHVRHMAYQL267 CHALRFLHEN277 QLTHTDLKPE 287 NILFVNSEFE297 TLYNEHKSCE307 EKSVKNTSIR317 VADFGSATFD327 HEHHTTIVAT 337 RHYRPPEVIL347 ELGWAQPCDV357 WSIGCILFEY367 YRGFTLFQTH377 ENREHLVMME 387 KILGPIPSHM397 IHRTRKQKYF407 YKGGLVWDEN417 SSDGRYVKEN427 CKPLKSYMLQ 437 DSLEHVQLFD447 LMRRMLEFDP457 AQRITLAEAL467 LHPFFAGLTP477 EERSF |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAQ or .EAQ2 or .EAQ3 or :3EAQ;style chemicals stick;color identity;select .A:162 or .A:170 or .A:184 or .A:186 or .A:201 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:241 or .A:290 or .A:294 or .A:319 or .A:320 or .A:321; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(2-Methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one | Ligand Info | |||||
| Structure Description | Crystal structure of CLK3 in complex with macrocycle ODS2003128 | PDB:6Z53 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [5] |
| PDB Sequence |
RSVEDDKEGH
143 LVCRIGDWLQ153 ERYEIVGNLG163 EGTFGKVVEC173 LDHARGKSQV183 ALKIIRNVGK 193 YREAARLEIN203 VLKKIKEKDK213 ENKFLCVLMS223 DWFNFHGHMC233 IAFELLGKNT 243 FEFLKENNFQ253 PYPLPHVRHM263 AYQLCHALRF273 LHENQLTHTD283 LKPENILFVN 293 SEFETLYNEH303 KSCEEKSVKN313 TSIRVADFGS323 ATFDHEHHTT333 IVATRHYRPP 343 EVILELGWAQ353 PCDVWSIGCI363 LFEYYRGFTL373 FQTHENREHL383 VMMEKILGPI 393 PSHMIHRTRK403 QKYFYKGGLV413 WDENSSDGRY423 VKENCKPLKS433 YMLQDSLEHV 443 QLFDLMRRML453 EFDPAQRITL463 AEALLHPFFA473 GLTPEERSFH483 T |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q7Z or .Q7Z2 or .Q7Z3 or :3Q7Z;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:167 or .A:170 or .A:184 or .A:186 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:242 or .A:245 or .A:287 or .A:288 or .A:290 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU162
3.515
GLY163
3.519
GLU164
3.356
PHE167
3.452
VAL170
3.993
ALA184
3.465
LYS186
4.002
VAL220
3.848
PHE236
3.643
GLU237
2.764
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| Ligand Name: 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of CLK3 in complex with macrocycle ODS2004070 | PDB:6Z55 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [6] |
| PDB Sequence |
SMQSSKRSSR
134 SVEDDKEGHL144 VCRIGDWLQE154 RYEIVGNLGE164 GTFGKVVECL174 DHARGKSQVA 184 LKIIRNVGKY194 REAARLEINV204 LKKIKEKDKE214 NKFLCVLMSD224 WFNFHGHMCI 234 AFELLGKNTF244 EFLKENNFQP254 YPLPHVRHMA264 YQLCHALRFL274 HENQLTHTDL 284 KPENILFVNS294 EFETLYNEHK304 SCEEKSVKNT314 SIRVADFGSA324 TFDHEHHTTI 334 VATRHYRPPE344 VILELGWAQP354 CDVWSIGCIL364 FEYYRGFTLF374 QTHENREHLV 384 MMEKILGPIP394 SHMIHRTRKQ404 KYFYKGGLVW414 DENSSDGRYV424 KENCKPLKSY 434 MLQDSLEHVQ444 LFDLMRRMLE454 FDPAQRITLA464 EALLHPFFAG474 LTPEERSF |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PQ5 or .PQ52 or .PQ53 or :3PQ5;style chemicals stick;color identity;select .A:162 or .A:163 or .A:170 or .A:184 or .A:186 or .A:201 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:290 or .A:319 or .A:320 or .A:321; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[[(4S)-3,4-dihydro-2H-pyran-4-yl]oxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one | Ligand Info | |||||
| Structure Description | Crystal structure of CLK3 in complex with macrocycle ODS2003178 | PDB:6Z54 | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [7] |
| PDB Sequence |
RSVEDDKEGH
143 LVCRIGDWLQ153 ERYEIVGNLG163 EGTFGKVVEC173 LDHARGKSQV183 ALKIIRNVGK 193 YREAARLEIN203 VLKKIKEKDK213 ENKFLCVLMS223 DWFNFHGHMC233 IAFELLGKNT 243 FEFLKENNFQ253 PYPLPHVRHM263 AYQLCHALRF273 LHENQLTHTD283 LKPENILFVN 293 SEFETLYNEH303 KSCEEKSVKN313 TSIRVADFGS323 ATFDHEHHTT333 IVATRHYRPP 343 EVILELGWAQ353 PCDVWSIGCI363 LFEYYRGFTL373 FQTHENREHL383 VMMEKILGPI 393 PSHMIHRTRK403 QKYFYKGGLV413 WDENSSDGRY423 VKENCKPLKS433 YMLQDSLEHV 443 QLFDLMRRML453 EFDPAQRITL463 AEALLHPFFA473 GLTPEERSFH483 T |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q7H or .Q7H2 or .Q7H3 or :3Q7H;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:167 or .A:170 or .A:184 or .A:186 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:242 or .A:245 or .A:287 or .A:288 or .A:290 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU162
3.523
GLY163
3.934
GLU164
4.456
PHE167
3.276
VAL170
3.941
ALA184
3.407
LYS186
4.099
VAL220
3.833
PHE236
3.651
GLU237
2.728
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| Ligand Name: (4~{S})-7,8-bis(chloranyl)-9-methyl-1-oxidanylidene-spiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile | Ligand Info | |||||
| Structure Description | CLK3 bound with beta-carboline KH-CARB13 (Cpd 3) | PDB:6YU1 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| PDB Sequence |
SVEDDKEGHL
144 VCRIGDWLQE154 RYEIVGNLGE164 GTFGKVVECL174 DHARGKSQVA184 LKIIRNVGKY 194 REAARLEINV204 LKKIKEKDKE214 NKFLCVLMSD224 WFNFHGHMCI234 AFELLGKNTF 244 EFLKENNFQP254 YPLPHVRHMA264 YQLCHALRFL274 HENQLTHTDL284 KPENILFVNS 294 EFETLYEKSV311 KNTSIRVADF321 GSATFDHEHH331 TTIVATRHYR341 PPEVILELGW 351 AQPCDVWSIG361 CILFEYYRGF371 TLFQTHENRE381 HLVMMEKILG391 PIPSHMIHRT 401 RKQKYFYKGG411 LVWDENSSDG421 RYVKENCKPL431 KSYMLQDSLE441 HVQLFDLMRR 451 MLEFDPAQRI461 TLAEALLHPF471 FAGLTPEERS481
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KHC or .KHC2 or .KHC3 or :3KHC;style chemicals stick;color identity;select .a:162 or .a:170 or .a:184 or .a:186 or .a:220 or .a:236 or .a:237 or .a:238 or .a:239 or .a:240 or .a:241 or .a:242 or .a:245 or .a:287 or .a:290; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of CLK3 in complex with macrocycle ODS2002941 | PDB:6Z51 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [8] |
| PDB Sequence |
RSVEDDKEGH
143 LVCRIGDWLQ153 ERYEIVGNLG163 EGTFGKVVEC173 LDHARGKSQV183 ALKIIRNVGK 193 YREAARLEIN203 VLKKIKEKDK213 ENKFLCVLMS223 DWFNFHGHMC233 IAFELLGKNT 243 FEFLKENNFQ253 PYPLPHVRHM263 AYQLCHALRF273 LHENQLTHTD283 LKPENILFVN 293 SEFETLYNEH303 KSCEEKSVKN313 TSIRVADFGS323 ATFDHEHHTT333 IVATRHYRPP 343 EVILELGWAQ353 PCDVWSIGCI363 LFEYYRGFTL373 FQTHENREHL383 VMMEKILGPI 393 PSHMIHRTRK403 QKYFYKGGLV413 WDENSSDGRY423 VKENCKPLKS433 YMLQDSLEHV 443 QLFDLMRRML453 EFDPAQRITL463 AEALLHPFFA473 GLTPEERSFH483 T |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q8B or .Q8B2 or .Q8B3 or :3Q8B;style chemicals stick;color identity;select .A:161 or .A:162 or .A:163 or .A:164 or .A:167 or .A:170 or .A:184 or .A:186 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:242 or .A:245 or .A:287 or .A:288 or .A:290 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN161
3.898
LEU162
3.380
GLY163
3.248
GLU164
2.978
PHE167
3.401
VAL170
3.908
ALA184
3.313
LYS186
4.091
VAL220
3.907
PHE236
3.716
GLU237
2.747
|
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| Ligand Name: 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one | Ligand Info | |||||
| Structure Description | Crystal structure of CLK3 in complex with compound 8a | PDB:6FT7 | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [9] |
| PDB Sequence |
SKRSSRSVED
138 DKEGHLVCRI148 GDWLQERYEI158 VGNLGEGTFG168 KVVECLDHAR178 GKSQVALKII 188 RNVGKYREAA198 RLEINVLKKI208 KEKDKENKFL218 CVLMSDWFNF228 HGHMCIAFEL 238 LGKNTFEFLK248 ENNFQPYPLP258 HVRHMAYQLC268 HALRFLHENQ278 LTHTDLKPEN 288 ILFVNSEFET298 LYNEHKSCEE308 KSVKNTSIRV318 ADFGSATFDH328 EHHTTIVATR 338 HYRPPEVILE348 LGWAQPCDVW358 SIGCILFEYY368 RGFTLFQTHE378 NREHLVMMEK 388 ILGPIPSHMI398 HRTRKQKYFY408 KGGLVWDENS418 SDGRYVKENC428 KPLKSYMLQD 438 SLEHVQLFDL448 MRRMLEFDPA458 QRITLAEALL468 HPFFAGLTPE478 ERSFHT |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E6Q or .E6Q2 or .E6Q3 or :3E6Q;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:165 or .A:167 or .A:170 or .A:184 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:290 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 11,15-Dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one | Ligand Info | |||||
| Structure Description | Crystal structure of CLK3 in complex with macrocycle ODS2003136 | PDB:6Z52 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [10] |
| PDB Sequence |
SKRSSRSVED
138 DKEGHLVCRI148 GDWLQERYEI158 VGNLGEGTFG168 KVVECLDHAR178 GKSQVALKII 188 RNVGKYREAA198 RLEINVLKKI208 KEKDKENKFL218 CVLMSDWFNF228 HGHMCIAFEL 238 LGKNTFEFLK248 ENNFQPYPLP258 HVRHMAYQLC268 HALRFLHENQ278 LTHTDLKPEN 288 ILFVNSEFET298 LYNEHKSCEE308 KSVKNTSIRV318 ADFGSATFDH328 EHHTTIVATR 338 HYRPPEVILE348 LGWAQPCDVW358 SIGCILFEYY368 RGFTLFQTHE378 NREHLVMMEK 388 ILGPIPSHMI398 HRTRKQKYFY408 KGGLVWDENS418 SDGRYVKENC428 KPLKSYMLQD 438 SLEHVQLFDL448 MRRMLEFDPA458 QRITLAEALL468 HPFFAGLTPE478 ERSF |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q8T or .Q8T2 or .Q8T3 or :3Q8T;style chemicals stick;color identity;select .A:162 or .A:163 or .A:164 or .A:167 or .A:170 or .A:184 or .A:186 or .A:220 or .A:236 or .A:237 or .A:238 or .A:239 or .A:240 or .A:242 or .A:245 or .A:287 or .A:288 or .A:290 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU162
3.364
GLY163
4.141
GLU164
3.716
PHE167
3.556
VAL170
3.687
ALA184
3.335
LYS186
3.801
VAL220
4.791
PHE236
3.702
GLU237
2.816
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| Ligand Name: Clk-IN-T3 | Ligand Info | |||||
| Structure Description | Crystal structure of CLK3 in complex with T3-CLK | PDB:6RCT | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [11] |
| PDB Sequence |
SVEDDKEGHL
144 VCRIGDWLQE154 RYEIVGNLGE164 GTFGKVVECL174 DHARGKSQVA184 LKIIRNVGKY 194 REAARLEINV204 LKKIKEKDKE214 NKFLCVLMSD224 WFNFHGHMCI234 AFELLGKNTF 244 EFLKENNFQP254 YPLPHVRHMA264 YQLCHALRFL274 HENQLTHTDL284 KPENILFVNS 294 EFETLYNEHK304 SCEEKSVKNT314 SIRVADFGSA324 TFDHEHHTTI334 VATRHYRPPE 344 VILELGWAQP354 CDVWSIGCIL364 FEYYRGFTLF374 QTHENREHLV384 MMEKILGPIP 394 SHMIHRTRKQ404 KYFYKGGLVW414 DENSSDGRYV424 KENCKPLKSY434 MLQDSLEHVQ 444 LFDLMRRMLE454 FDPAQRITLA464 EALLHPFFAG474 LTPEERSFHT484 |
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome. ChemMedChem. 2018 Sep 19;13(18):1997-2007. | ||||
| REF 2 | Specific CLK inhibitors from a novel chemotype for regulation of alternative splicing. Chem Biol. 2011 Jan 28;18(1):67-76. | ||||
| REF 3 | 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. | ||||
| REF 4 | Crystal Structure of human CDC-like kinase 3 isoform with a benzo-dioxol ligand | ||||
| REF 5 | Crystal structure of CLK3 in complex with macrocycle ODS2003128 | ||||
| REF 6 | Crystal structure of CLK3 in complex with macrocycle ODS2004070 | ||||
| REF 7 | Crystal structure of CLK3 in complex with macrocycle ODS2003178 | ||||
| REF 8 | Crystal structure of CLK3 in complex with macrocycle ODS2002941 | ||||
| REF 9 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype. PLoS One. 2018 May 3;13(5):e0196761. | ||||
| REF 10 | Crystal structure of CLK3 in complex with macrocycle ODS2003136 | ||||
| REF 11 | Crystal structure of CLK3 in complex with TP003 | ||||
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