Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: CX-4945 | Ligand Info | |||||
| Structure Description | Crystal structure of CLK1 in complex with CX-4945 | PDB:6KHD | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
LICQSGDVLS
158 ARYEIVDTLG168 EGAFGKVVEC178 IDHKAGGRHV188 AVKIVKNVDR198 YCEAARSEIQ 208 VLEHLNTTDP218 NSTFRCVQML228 EWFEHHGHIC238 IVFELLGLST248 YDFIKENGFL 258 PFRLDHIRKM268 AYQICKSVNF278 LHSNKLTHTD288 LKPENILFVQ298 SDYTEERTLI 317 NPDIKVVDFG327 SATYDDEHHS337 TLVRHYRAPE349 VILALGWSQP359 CDVWSIGCIL 369 IEYYLGFTVF379 PTHDSKEHLA389 MMERILGPLP399 KHMIQKTRKR409 KYFHHDRLDW 419 DEHSSAGRYV429 SRACKPLKEF439 MLSQDVEHER449 LFDLIQKMLE459 YDPAKRITLR 469 EALKHPFFDL479 LK
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LEU167
3.424
GLY168
3.483
GLU169
3.637
GLY170
4.199
PHE172
3.294
GLY173
4.516
LYS174
4.794
VAL175
3.623
ALA189
3.424
LYS191
2.679
GLU206
3.669
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| Ligand Name: DEBROMOHYMENIALDISINE | Ligand Info | |||||
| Structure Description | Crystal structure of human CLK1 in complex with 10Z-Hymenialdisine | PDB:1Z57 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NRDERTLINP319 DIKVVDFGSA329 TYDDEHHSTL339 VSTRHYRAPE349 VILALGWSQP 359 CDVWSIGCIL369 IEYYLGFTVF379 PTHDSKEHLA389 MMERILGPLP399 KHMIQKTRKR 409 KYFHHDRLDW419 DEHSSAGRYV429 SRACKPLKEF439 MLSQDVEHER449 LFDLIQKMLE 459 YDPAKRITLR469 EALKHPFFDL479 LKK
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor | PDB:2VAG | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
MHLICQSGDV
156 LSARYEIVDT166 LGEGAFGKVV176 ECIDHKAGGR186 HVAVKIVKNV196 DRYCEAARSE 206 IQVLEHLNTT216 DPNSTFRCVQ226 MLEWFEHHGH236 ICIVFELLGL246 STYDFIKENG 256 FLPFRLDHIR266 KMAYQICKSV276 NFLHSNKLTH286 TDLKPENILF296 VQSDYTEAYN 306 KRDERTLINP319 DIKVVDFGSA329 TYDDEHHSTL339 VRHYRAPEVI351 LALGWSQPCD 361 VWSIGCILIE371 YYLGFTVFPT381 HDSKEHLAMM391 ERILGPLPKH401 MIQKTRKRKY 411 FHHDRLDWDE421 HSSAGRYVSR431 ACKPLKEFML441 SQDVEHERLF451 DLIQKMLEYD 461 PAKRITLREA471 LKHPFFDLLK481
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:328 or .A:339 or .A:340 or .A:343 or .A:346; color #00ffc7; 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: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Crystal structure of di-phosphorylated human CLK1 in complex with a novel substituted indole inhibitor | PDB:2VAG | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| PDB Sequence |
MHLICQSGDV
156 LSARYEIVDT166 LGEGAFGKVV176 ECIDHKAGGR186 HVAVKIVKNV196 DRYCEAARSE 206 IQVLEHLNTT216 DPNSTFRCVQ226 MLEWFEHHGH236 ICIVFELLGL246 STYDFIKENG 256 FLPFRLDHIR266 KMAYQICKSV276 NFLHSNKLTH286 TDLKPENILF296 VQSDYTEAYN 306 KRDERTLINP319 DIKVVDFGSA329 TYDDEHHSTL339 VRHYRAPEVI351 LALGWSQPCD 361 VWSIGCILIE371 YYLGFTVFPT381 HDSKEHLAMM391 ERILGPLPKH401 MIQKTRKRKY 411 FHHDRLDWDE421 HSSAGRYVSR431 ACKPLKEFML441 SQDVEHERLF451 DLIQKMLEYD 461 PAKRITLREA471 LKHPFFDLLK481
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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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:340 or .A:343 or .A:344 or .A:346; 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: TG003 | Ligand Info | |||||
| Structure Description | CLK1 V324A mutant bound with benzothiazole Tg003 (Cpd 2) | PDB:6YTD | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [4] |
| 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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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:167 or .A:168 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; 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'-iodotubercidin | Ligand Info | |||||
| Structure Description | Crystal structure of CLK1 in complex with 5-iodotubercidin | PDB:6G33 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [5] |
| PDB Sequence |
> Chain A
SMHLICQSGD 155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVRHYRA347 PEVILALGWS 357 QPCDVWSIGC367 ILIEYYLGFT377 VFPTHDSKEH387 LAMMERILGP397 LPKHMIQKTR 407 KRKYFHHDRL417 DWDEHSSAGR427 YVSRACKPLK437 EFMLSQDVEH447 ERLFDLIQKM 457 LEYDPAKRIT467 LREALKHPFF477 DLLKK> Chain B SMHLICQSGD 155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKK
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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 .5ID or .5ID2 or .5ID3 or :35ID;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:175 or .A:189 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:247 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324 or .B:167 or .B:168 or .B:169 or .B:170 or .B:172 or .B:175 or .B:189 or .B:225 or .B:241 or .B:242 or .B:243 or .B:244 or .B:245 or .B:247 or .B:250 or .B:292 or .B:293 or .B:295 or .B:324 or .B:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU167[A]
3.717
GLY168[A]
3.598
GLU169[A]
3.848
GLY170[A]
4.743
PHE172[A]
3.445
VAL175[A]
3.535
ALA189[A]
3.469
VAL225[A]
4.118
PHE241[A]
3.550
GLU242[A]
2.944
LEU243[A]
4.012
LEU244[A]
3.088
GLY245[A]
4.123
SER247[A]
4.013
ASP250[A]
3.670
GLU292[A]
2.662
ASN293[A]
4.753
LEU295[A]
3.284
VAL324[A]
4.158
LEU167[B]
3.742
GLY168[B]
3.523
GLU169[B]
3.791
GLY170[B]
4.595
PHE172[B]
3.502
VAL175[B]
3.594
ALA189[B]
3.466
VAL225[B]
4.128
PHE241[B]
3.618
GLU242[B]
2.940
LEU243[B]
3.963
LEU244[B]
2.991
GLY245[B]
4.019
SER247[B]
3.974
ASP250[B]
3.663
GLU292[B]
2.723
ASN293[B]
4.545
LEU295[B]
3.266
VAL324[B]
4.147
ASP325[B]
4.947
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| Ligand Name: KH-CB19 | Ligand Info | |||||
| Structure Description | Non-phosphorylated human CLK1 in complex with an indole inhibitor to 1.65 Ang | PDB:6QTY | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [6] |
| PDB Sequence |
LICQSGDVLS
158 ARYEIVDTLG168 EGAFGKVVEC178 IDHKAGGRHV188 AVKIVKNVDR198 YCEAARSEIQ 208 VLEHLNTTDP218 NSTFRCVQML228 EWFEHHGHIC238 IVFELLGLST248 YDFIKENGFL 258 PFRLDHIRKM268 AYQICKSVNF278 LHSNKLTHTD288 LKPENILFVQ298 SDYTEAYNPK 308 IKRDERTLIN318 PDIKVVDFGS328 ATYDDEHHST338 LVSTRHYRAP348 EVILALGWSQ 358 PCDVWSIGCI368 LIEYYLGFTV378 FPTHDSKEHL388 AMMERILGPL398 PKHMIQKTRK 408 RKYFHHDRLD418 WDEHSSAGRY428 VSRRCKPLKE438 FMLSQDVEHE448 RLFDLIQKML 458 EYDPAKRITL468 REALKHPFFD478 LLK
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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:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; 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: Clk1-IN-1 | Ligand Info | |||||
| Structure Description | Crystal structure of human CLK1 in complex with compound 25 | PDB:5X8I | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [7] |
| PDB Sequence |
DVLSARYEIV
164 DTLGEGAFGK174 VVECIDHKAG184 GRHVAVKIVK194 NVDRYCEAAR204 SEIQVLEHLN 214 TTDPNSTFRC224 VQMLEWFEHH234 GHICIVFELL244 GLSTYDFIKE254 NGFLPFRLDH 264 IRKMAYQICK274 SVNFLHSNKL284 THTDLKPENI294 LFVQSDYTEA304 YNPKIKRDER 314 TLINPDIKVV324 DFGSATYDDE334 HHSTLVSTRH344 YRAPEVILAL354 GWSQPCDVWS 364 IGCILIEYYL374 GFTVFPTHDS384 KEHLAMMERI394 LGPLPKHMIQ404 KTRKRKYFHH 414 DRLDWDEHSS424 AGRYVSRACK434 PLKEFMLSQD444 VEHERLFDLI454 QKMLEYDPAK 464 RITLREALKH474 PFFDLLK
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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 .SQZ or .SQZ2 or .SQZ3 or :3SQZ;style chemicals stick;color identity;select .B:167 or .B:168 or .B:169 or .B:172 or .B:175 or .B:189 or .B:191 or .B:206 or .B:225 or .B:241 or .B:242 or .B:243 or .B:244 or .B:245 or .B:290 or .B:292 or .B:293 or .B:295 or .B:324 or .B:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU167
2.998
GLY168
3.086
GLU169
4.508
PHE172
3.675
VAL175
3.683
ALA189
3.695
LYS191
2.975
GLU206
3.788
VAL225
4.218
PHE241
3.506
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| Ligand Name: 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one | Ligand Info | |||||
| Structure Description | Crystal structure of CLK1 in complex with inhibitor 8g | PDB:6FT8 | ||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [8] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKKS
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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 .E6T or .E6T2 or .E6T3 or :3E6T;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:175 or .A:189 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:247 or .A:250 or .A:292 or .A:295 or .A:324; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(1-Methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine | Ligand Info | |||||
| Structure Description | Crystal structure of CLK1 in complex with furanopyrimidin VN412 | PDB:6I5H | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | Yes | [9] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTRTL 316 INPDIKVVDF326 GSATYDDEHH336 STLVSTRHYR346 APEVILALGW356 SQPCDVWSIG 366 CILIEYYLGF376 TVFPTHDSKE386 HLAMMERILG396 PLPKHMIQKT406 RKRKYFHHDR 416 LDWDEHSSAG426 RYVSRACKPL436 KEFMLSQDVE446 HERLFDLIQK456 MLEYDPAKRI 466 TLREALKHPF476 FDLLK
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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 .H3N or .H3N2 or .H3N3 or :3H3N;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU167
3.251
GLY168
3.231
GLU169
3.632
GLY170
4.243
PHE172
3.542
VAL175
3.846
ALA189
3.388
LYS191
3.031
GLU206
4.010
VAL225
4.075
PHE241
3.659
GLU242
3.435
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| Ligand Name: 11,15-Dimethyl-6-(oxan-4-yloxy)-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 CLK1 in complex with macrocycle ODS2003208 | PDB:6Z50 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [10] |
| PDB Sequence |
LICQSGDVLS
158 ARYEIVDTLG168 EGAFGKVVEC178 IDHKAGGRHV188 AVKIVKNVDR198 YCEAARSEIQ 208 VLEHLNTTDP218 NSTFRCVQML228 EWFEHHGHIC238 IVFELLGLST248 YDFIKENGFL 258 PFRLDHIRKM268 AYQICKSVNF278 LHSNKLTHTD288 LKPENILFVQ298 SDYTEAYNPK 308 IKRDERTLIN318 PDIKVVDFGS328 ATYDDEHHST338 LVSTRHYRAP348 EVILALGWSQ 358 PCDVWSIGCI368 LIEYYLGFTV378 FPTHDSKEHL388 AMMERILGPL398 PKHMIQKTRK 408 RKYFHHDRLD418 WDEHSSAGRY428 VSRACKPLKE438 FMLSQDVEHE448 RLFDLIQKML 458 EYDPAKRITL468 REALKHPFFD478 LLK
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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 .Q7K or .Q7K2 or .Q7K3 or :3Q7K;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:172 or .A:175 or .A:189 or .A:191 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(1-Methylpyrazol-4-yl)-3-[1-(phenylmethyl)pyrazol-4-yl]furo[3,2-b]pyridine | Ligand Info | |||||
| Structure Description | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound 12h | PDB:6I5I | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [9] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFRLD418 WDEHSSAGRY428 VSRACKPLKE438 FMLSQDVEHE448 RLFDLIQKML 458 EYDPAKRITL468 REALKHPFFD478 LLKKS
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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 .H3E or .H3E2 or .H3E3 or :3H3E;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU167
3.518
GLY168
3.726
GLU169
3.843
GLY170
4.262
PHE172
3.582
VAL175
3.856
ALA189
3.393
LYS191
3.024
GLU206
4.129
VAL225
4.022
PHE241
3.656
GLU242
3.480
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| Ligand Name: Pyrazolo[1,5-b]pyridazine deriv. 48 | Ligand Info | |||||
| Structure Description | CLK1 bound with GW807982X (Cpd 8) | PDB:6ZLN | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PKB or .PKB2 or .PKB3 or :3PKB;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:250 or .A:290 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU167
3.541
GLY168
3.087
GLU169
4.506
PHE172
4.083
VAL175
3.329
ALA189
3.427
LYS191
3.309
GLU206
4.588
VAL225
4.205
PHE241
3.509
GLU242
3.154
|
|||||
| Ligand Name: 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one | Ligand Info | |||||
| Structure Description | Crystal structure of CLK1 in complex with inhibitor 16 | PDB:6FT9 | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | Yes | [8] |
| 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 FDLLKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E6W or .E6W2 or .E6W3 or :3E6W;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:175 or .A:189 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:247 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[2-(Propylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenol | Ligand Info | |||||
| Structure Description | Crystal structure of CLK1 in complex with compound 2 (CC513) | PDB:7OPG | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [11] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .06N or .06N2 or .06N3 or :306N;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU167
3.973
GLY168
3.968
GLU169
3.595
GLY170
4.274
PHE172
3.903
VAL175
3.781
ALA189
3.489
LYS191
2.940
GLU206
4.248
VAL225
4.285
|
|||||
| 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 | CLK1 bound with beta-carboline KH-CARB13 (Cpd 3) | PDB:6YTG | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [4] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 ERTLINPDIK322 VVDFGSATYD332 DEHHSTLVST342 RHYRAPEVIL352 ALGWSQPCDV 362 WSIGCILIEY372 YLGFTVFPTH382 DSKEHLAMME392 RILGPLPKHM402 IQKTRKRKYF 412 HHDRLDWDEH422 SSAGRYVSRA432 CKPLKEFMLS442 QDVEHERLFD452 LIQKMLEYDP 462 AKRITLREAL472 KHPFFDLLKK482 S
|
|||||
|
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:167 or .A:168 or .A:169 or .A:172 or .A:175 or .A:189 or .A:191 or .A:201 or .A:204 or .A:205 or .A:206 or .A:208 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:290 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325 or .A:327 or .A:328 or .A:329 or .A:330 or .A:334 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU167
3.868
GLY168
3.307
GLU169
4.584
PHE172
3.608
VAL175
3.501
ALA189
3.601
LYS191
2.671
GLU201
3.777
ARG204
3.649
SER205
3.372
GLU206
3.959
GLN208
3.255
VAL225
4.045
PHE241
3.528
GLU242
3.040
|
|||||
| 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 CLK1 in complex with macrocycle ODS2004070 | PDB:6Z4Z | ||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | Yes | [12] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKK
|
|||||
|
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:167 or .A:168 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325 or .A:326; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU167
3.581
GLY168
3.954
PHE172
4.834
VAL175
3.897
ALA189
3.428
LYS191
2.767
GLU206
2.569
VAL225
4.461
PHE241
3.209
GLU242
3.481
LEU243
3.867
|
|||||
| Ligand Name: Clk-IN-T3 | Ligand Info | |||||
| Structure Description | CLK1 Kinase domain with bound imidazopyridin inhibitor TP003 | PDB:6RAA | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [13] |
| 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 FDLLK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JWN or .JWN2 or .JWN3 or :3JWN;style chemicals stick;color identity;select .A:165 or .A:166 or .A:167 or .A:172 or .A:175 or .A:177 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:293 or .A:295 or .A:299 or .A:301 or .A:314 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP165
3.435
THR166
3.737
LEU167
3.441
PHE172
4.465
VAL175
3.809
GLU177
4.728
ALA189
3.434
LYS191
2.935
GLU206
3.413
VAL225
4.080
PHE241
3.332
GLU242
3.573
|
|||||
| Ligand Name: 2-N-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine | Ligand Info | |||||
| Structure Description | CLK1 with bound pyridoquinazoline | PDB:6Q8K | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [14] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FG9 or .FG92 or .FG93 or :3FG9;style chemicals stick;color identity;select .A:167 or .A:169 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:288 or .A:290 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU167
3.579
GLU169
4.283
PHE172
3.365
VAL175
3.672
ALA189
3.450
LYS191
3.014
GLU206
4.762
VAL225
4.439
PHE241
3.686
GLU242
3.305
|
|||||
| Ligand Name: 5-(1-Methylpyrazol-4-yl)-3-(3-propan-2-yloxyphenyl)furo[3,2-b]pyridine | Ligand Info | |||||
| Structure Description | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN345 (derivative of compound 12h) | PDB:6I5K | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [9] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H3H or .H3H2 or .H3H3 or :3H3H;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:170 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU167
3.458
GLY168
3.445
GLU169
3.626
GLY170
4.932
PHE172
4.019
VAL175
3.843
ALA189
3.518
LYS191
3.171
GLU206
4.341
VAL225
4.425
PHE241
3.724
GLU242
3.493
|
|||||
| Ligand Name: Imidazopyridazin 1 | Ligand Info | |||||
| Structure Description | CLK1 bound with imidazopyridazine (Cpd 1) | PDB:6YTA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKKS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IYZ or .IYZ2 or .IYZ3 or :3IYZ;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:247 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU167
3.637
GLY168
4.379
GLU169
4.993
PHE172
3.914
VAL175
3.920
ALA189
3.333
LYS191
2.916
GLU206
4.455
VAL225
4.169
PHE241
3.268
GLU242
3.569
|
|||||
| 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 CLK1-KD(148-484)/Cpd-2 AT 2.32A | PDB:6FYO | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [15] |
| PDB Sequence |
HLICQSGDVL
157 SARYEIVDTL167 GEGAFGKVVE177 CIDHKAGGRH187 VAVKIVKNVD197 RYCEAARSEI 207 QVLEHLNTTD217 PNSTFRCVQM227 LEWFEHHGHI237 CIVFELLGLS247 TYDFIKENGF 257 LPFRLDHIRK267 MAYQICKSVN277 FLHSNKLTHT287 DLKPENILFV297 QSDYTEAYNK 310 RDERTLINPD320 IKVVDFGSAT330 YDDEHHSTLV340 STRHYRAPEV350 ILALGWSQPC 360 DVWSIGCILI370 EYYLGFTVFP380 THDSKEHLAM390 MERILGPLPK400 HMIQKTRKRK 410 YFHHDRLDWD420 EHSSAGRYVS430 RRCKPLKEFM440 LSQDVEHERL450 FDLIQKMLEY 460 DPAKRITLRE470 ALKHPFFDLL480 K
|
|||||
|
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:167 or .A:175 or .A:177 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:295 or .A:299 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Pyrido[3,4-G]quinazolin-2-Amine | Ligand Info | |||||
| Structure Description | Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW31 (compound 14) | PDB:5J1W | ||||
| Method | X-ray diffraction | Resolution | 2.42 Å | Mutation | No | [16] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKKS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6FB or .6FB2 or .6FB3 or :36FB;style chemicals stick;color identity;select .A:167 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine | Ligand Info | |||||
| Structure Description | CLK1 bound with CAF052 | PDB:7AK3 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [17] |
| 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 FDLLKKS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RH8 or .RH82 or .RH83 or :3RH8;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:293 or .A:295 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU167
3.189
GLY168
3.453
GLU169
4.230
PHE172
4.061
VAL175
3.789
ALA189
3.273
LYS191
3.159
GLU206
4.229
VAL225
4.170
PHE241
3.623
GLU242
3.179
|
|||||
| Ligand Name: Pyrido[3,4-G]quinazoline-2,10-Diamine | Ligand Info | |||||
| Structure Description | Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW29 (compound 13) | PDB:5J1V | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [16] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKKS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6FD or .6FD2 or .6FD3 or :36FD;style chemicals stick;color identity;select .A:167 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3-Cyclobutylphenyl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine | Ligand Info | |||||
| Structure Description | Crystal structure of CLK1 in complexed with furo[3,2-b]pyridine compound VN316 (derivative of compound 12h) | PDB:6I5L | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [9] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVSTRHY345 RAPEVILALG 355 WSQPCDVWSI365 GCILIEYYLG375 FTVFPTHDSK385 EHLAMMERIL395 GPLPKHMIQK 405 TRKRKYFHHD415 RLDWDEHSSA425 GRYVSRACKP435 LKEFMLSQDV445 EHERLFDLIQ 455 KMLEYDPAKR465 ITLREALKHP475 FFDLLKKS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H3Q or .H3Q2 or .H3Q3 or :3H3Q;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU167
3.348
GLY168
3.614
GLU169
4.067
PHE172
3.889
VAL175
3.959
ALA189
3.546
LYS191
3.038
GLU206
4.355
VAL225
4.472
PHE241
3.787
GLU242
3.592
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| Ligand Name: N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | PDB:6Q8P | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [14] |
| PDB Sequence |
SMHLICQSGD
155 VLSARYEIVD165 TLGEGAFGKV175 VECIDHKAGG185 RHVAVKIVKN195 VDRYCEAARS 205 EIQVLEHLNT215 TDPNSTFRCV225 QMLEWFEHHG235 HICIVFELLG245 LSTYDFIKEN 255 GFLPFRLDHI265 RKMAYQICKS275 VNFLHSNKLT285 HTDLKPENIL295 FVQSDYTEAY 305 NPKIKRDERT315 LINPDIKVVD325 FGSATYDDEH335 HSTLVTRHYR346 APEVILALGW 356 SQPCDVWSIG366 CILIEYYLGF376 TVFPTHDSKE386 HLAMMERILG396 PLPKHMIQKT 406 RKRKYFHHDR416 LDWDEHSSAG426 RYVSRACKPL436 KEFMLSQDVE446 HERLFDLIQK 456 MLEYDPAKRI466 TLREALKHPF476 FDLLKK
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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 .HQB or .HQB2 or .HQB3 or :3HQB;style chemicals stick;color identity;select .A:167 or .A:168 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(1H-indol-3-yl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of di-phosphorylated human CLK1 in complex with 4-(1H-indol-3-yl)pyrimidin-2-amine | PDB:7O9Y | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [18] |
| PDB Sequence |
QSGDVLSARY
161 EIVDTLGEGA171 FGKVVECIDH181 KAGGRHVAVK191 IVKNVDRYCE201 AARSEIQVLE 211 HLNTTDPNST221 FRCVQMLEWF231 EHHGHICIVF241 ELLGLSTYDF251 IKENGFLPFR 261 LDHIRKMAYQ271 ICKSVNFLHS281 NKLTHTDLKP291 ENILFVQSDY301 TEAYNPKIKR 311 DERTLINPDI321 KVVDFGSATY331 DDEHHSTLVS341 TRHYRAPEVI351 LALGWSQPCD 361 VWSIGCILIE371 YYLGFTVFPT381 HDSKEHLAMM391 ERILGPLPKH401 MIQKTRKRKY 411 FHHDRLDWDE421 HSSAGRYVSR431 RCKPLKEFML441 SQDVEHERLF451 DLIQKMLEYD 461 PAKRITLREA471 LKHPFFDLLK481
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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 .V5T or .V5T2 or .V5T3 or :3V5T;style chemicals stick;color identity;select .A:167 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:293 or .A:295 or .A:324 or .A:325 or .A:326; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(1-Methyl-1H-indol-3-yl)pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of di-phosphorylated human CLK1 in complex with 4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine | PDB:6R8J | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [19] |
| PDB Sequence |
QSGDVLSARY
161 EIVDTLGEGA171 FGKVVECIDH181 KAGGRHVAVK191 IVKNVDRYCE201 AARSEIQVLE 211 HLNTTDPNST221 FRCVQMLEWF231 EHHGHICIVF241 ELLGLSTYDF251 IKENGFLPFR 261 LDHIRKMAYQ271 ICKSVNFLHS281 NKLTHTDLKP291 ENILFVQSDY301 TEAYNPKIKR 311 DERTLINPDI321 KVVDFGSATY331 DDEHHSTLVS341 TRHYRAPEVI351 LALGWSQPCD 361 VWSIGCILIE371 YYLGFTVFPT381 HDSKEHLAMM391 ERILGPLPKH401 MIQKTRKRKY 411 FHHDRLDWDE421 HSSAGRYVSR431 RCKPLKEFML441 SQDVEHERLF451 DLIQKMLEYD 461 PAKRITLREA471 LKHPFFDLLK481
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JUW or .JUW2 or .JUW3 or :3JUW;style chemicals stick;color identity;select .A:167 or .A:168 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325 or .A:326; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-[6,7-bis(chloranyl)-1~{H}-indol-3-yl]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of di-phosphorylated human CLK1 in complex with 4-(6,7-dichloro-1H-indol-3-yl)pyrimidin-2-amine | PDB:6R3D | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [20] |
| PDB Sequence |
QSGDVLSARY
161 EIVDTLGEGA171 FGKVVECIDH181 KAGGRHVAVK191 IVKNVDRYCE201 AARSEIQVLE 211 HLNTTDPNST221 FRCVQMLEWF231 EHHGHICIVF241 ELLGLSTYDF251 IKENGFLPFR 261 LDHIRKMAYQ271 ICKSVNFLHS281 NKLTHTDLKP291 ENILFVQSDY301 TEAYNPKIKR 311 DERTLINPDI321 KVVDFGSATY331 DDEHHSTLVS341 TRHYRAPEVI351 LALGWSQPCD 361 VWSIGCILIE371 YYLGFTVFPT381 HDSKEHLAMM391 ERILGPLPKH401 MIQKTRKRKY 411 FHHDRLDWDE421 HSSAGRYVSR431 RCKPLKEFML441 SQDVEHERLF451 DLIQKMLEYD 461 PAKRITLREA471 LKHPFFDLLK481
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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 .JQW or .JQW2 or .JQW3 or :3JQW;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:172 or .A:175 or .A:189 or .A:191 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:293 or .A:295 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(1-Methylindol-3-yl)pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of di-phosphorylated human CLK1 in complex with 5-(1-methyl-1H-indol-3-yl)pyrimidin-4-amine | PDB:6R6X | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [21] |
| PDB Sequence |
QSGDVLSARY
161 EIVDTLGEGA171 FGKVVECIDH181 KAGGRHVAVK191 IVKNVDRYCE201 AARSEIQVLE 211 HLNTTDPNST221 FRCVQMLEWF231 EHHGHICIVF241 ELLGLSTYDF251 IKENGFLPFR 261 LDHIRKMAYQ271 ICKSVNFLHS281 NKLTHTDLKP291 ENILFVQSDY301 TEAYNPKIKR 311 DERTLINPDI321 KVVDFGSATY331 DDEHHSTLVS341 TRHYRAPEVI351 LALGWSQPCD 361 VWSIGCILIE371 YYLGFTVFPT381 HDSKEHLAMM391 ERILGPLPKH401 MIQKTRKRKY 411 FHHDRLDWDE421 HSSAGRYVSR431 RCKPLKEFML441 SQDVEHERLF451 DLIQKMLEYD 461 PAKRITLREA471 LKHPFFDLLK481
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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 .JU8 or .JU82 or .JU83 or :3JU8;style chemicals stick;color identity;select .A:167 or .A:168 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[6,7-Bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | Crystal structure of di-phosphorylated human CLK1 in complex with 5-(6,7-dichloro-1-methyl-1H-indol-3-yl)pyrimidin-4-amine | PDB:6R6E | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [22] |
| PDB Sequence |
SGDVLSARYE
162 IVDTLGEGAF172 GKVVECIDHK182 AGGRHVAVKI192 VKNVDRYCEA202 ARSEIQVLEH 212 LNTTDPNSTF222 RCVQMLEWFE232 HHGHICIVFE242 LLGLSTYDFI252 KENGFLPFRL 262 DHIRKMAYQI272 CKSVNFLHSN282 KLTHTDLKPE292 NILFVQSDYT302 EAYNPKRDER 314 TLINPDIKVV324 DFGSATYDDE334 HHSTLVSTRH344 YRAPEVILAL354 GWSQPCDVWS 364 IGCILIEYYL374 GFTVFPTHDS384 KEHLAMMERI394 LGPLPKHMIQ404 KTRKRKYFHH 414 DRLDWDEHSS424 AGRYVSRRCK434 PLKEFMLSQD444 VEHERLFDLI454 QKMLEYDPAK 464 RITLREALKH474 PFFDLLK
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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 .JTQ or .JTQ2 or .JTQ3 or :3JTQ;style chemicals stick;color identity;select .A:167 or .A:168 or .A:172 or .A:175 or .A:189 or .A:191 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | Ligand Info | |||||
| Structure Description | CLK1 bound with ETH1610 (Cpd 17) | PDB:6YTI | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
ICQSGDVLSA
159 RYEIVDLGEG170 AFGKVVECID180 HKAGGRHVAV190 KIVKNVDRYC200 EAARSEIQVL 210 EHLNTTDPNS220 TFRCVQMLEW230 FEHHGHICIV240 FELLGLSTYD250 FIKENGFLPF 260 RLDHIRKMAY270 QICKSVNFLH280 SNKLTHTDLK290 PENILFVQSD300 YTEAYNPRDE 313 RTLINPDIKV323 VDFGSATYDD333 EHHSTLVSTR343 HYRAPEVILA353 LGWSQPCDVW 363 SIGCILIEYY373 LGFTVFPTHD383 SKEHLAMMER393 ILGPLPKHMI403 QKTRKRKYFH 413 HDRLDWDEHS423 SAGRYVSRAC433 KPLKEFMLSQ443 DVEHERLFDL453 IQKMLEYDPA 463 KRITLREALK473 HPFFDLLKK
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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 .7A7 or .7A72 or .7A73 or :37A7;style chemicals stick;color identity;select .A:167 or .A:168 or .A:169 or .A:172 or .A:175 or .A:189 or .A:191 or .A:206 or .A:225 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:247 or .A:249 or .A:250 or .A:292 or .A:293 or .A:295 or .A:324 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU167
3.698
GLY168
4.113
GLU169
3.550
PHE172
3.066
VAL175
3.804
ALA189
3.361
LYS191
3.038
GLU206
4.441
VAL225
4.593
PHE241
3.339
GLU242
3.082
|
|||||
| 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 | Kinase domain insertions define distinct roles of CLK kinases in SR protein phosphorylation. Structure. 2009 Mar 11;17(3):352-62. | ||||
| REF 3 | Specific CLK inhibitors from a novel chemotype for regulation of alternative splicing. Chem Biol. 2011 Jan 28;18(1):67-76. | ||||
| REF 4 | 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 5 | Halogen-Aromatic Pi Interactions Modulate Inhibitor Residence Times. Angew Chem Int Ed Engl. 2018 Jun 11;57(24):7220-7224. | ||||
| REF 6 | Expression, purification and crystallization of CLK1 kinase - A potential target for antiviral therapy. Protein Expr Purif. 2020 Dec;176:105742. | ||||
| REF 7 | Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers. J Med Chem. 2017 Jul 27;60(14):6337-6352. | ||||
| REF 8 | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype. PLoS One. 2018 May 3;13(5):e0196761. | ||||
| REF 9 | Furo[3,2-b]pyridine: A Privileged Scaffold for Highly Selective Kinase Inhibitors and Effective Modulators of the Hedgehog Pathway. Angew Chem Int Ed Engl. 2019 Jan 21;58(4):1062-1066. | ||||
| REF 10 | Crystal structure of CLK1 in complex with macrocycle ODS2003208 | ||||
| REF 11 | Crystal structure of CLK1 in complex with compound 2 (CC513) | ||||
| REF 12 | Crystal structure of CLK1 in complex with macrocycle ODS2004070 | ||||
| REF 13 | CLK1 Kinase domain with bound imidazopyridin inhibitor TP003 | ||||
| REF 14 | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis. Eur J Med Chem. 2019 Mar 15;166:304-317. | ||||
| REF 15 | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome. ChemMedChem. 2018 Sep 19;13(18):1997-2007. | ||||
| REF 16 | Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure. Eur J Med Chem. 2016 Aug 8;118:170-7. | ||||
| REF 17 | Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3. Int J Mol Sci. 2020 Oct 26;21(21):7953. | ||||
| REF 18 | Development of novel CLK1 inhibitors as potential drugs for treatment of Chikungunya virus infections | ||||
| REF 19 | Non-phosphorylated human CLK1 in complex with an indole inhibitor to 1.65 Ang | ||||
| REF 20 | Crystal structure of di-phosphorylated human CLK1 in complex with 4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine | ||||
| REF 21 | Crystal structure of di-phosphorylated human CLK1 in complex with 5-(1-methyl-1H-indol-3-yl)pyrimidin-4-amine | ||||
| REF 22 | Crystal structure of di-phosphorylated human CLK1 in complex with 5-(6,7-dichloro-1-methyl-1H-indol-3-yl)pyrimidin-4-amine | ||||
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