Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T40097 | Target Info | |||
| Target Name | Stress-activated protein kinase JNK1 (JNK1) | ||||
| Synonyms | Stress-activated protein kinase 1c; SAPK1c; PRKM8; Mitogen-activated protein kinase 8; MAPK 8; MAP kinase 8; JNK-46; C-Jun N-terminal kinase 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MAPK8 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | AMP-PNP | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N | ||||
| InChI | 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | PVKSNHVPLWYQGJ-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 33113 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2XS0 Linear binding motifs for JNK and for calcineurin antagonistically control the nuclear shuttling of NFAT4 | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [1] |
| PDB Sequence |
RDNNFYSVEI
15 GDSTFTVLKR25 YQNLKPIGSG35 AQGIVCAAYD45 AILERNVAIK55 KLSRPFQNQT 65 HAKRAYRELV75 LMKCVNHKNI85 IGLLNVFTPQ95 KSLEEFQDVY105 IVMELMDANL 115 CQVIQMELDH125 ERMSYLLYQM135 LCGIKHLHSA145 GIIHRDLKPS155 NIVVKSDCTL 165 KILDFGLATR189 YYRAPEVILG199 MGYKENVDIW209 SVGCIMGEMI219 KGGVLFPGTD 229 HIDQWNKVIE239 QLGTPCPEFM249 KKLQPTVRTY259 VENRPKYAGY269 SFEKLFPDVL 279 FPADSEHNKL289 KASQARDLLS299 KMLVIDASKR309 ISVDEALQHP319 YINVWYDPSE 329 AEAPPPKIPD339 KQLDEREHTI349 EEWKELIYKE359 VMDLEE
|
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|
|
ILE32
3.586
GLY33
3.714
SER34
3.574
GLY35
3.291
ALA36
3.830
GLN37
3.162
VAL40
3.440
ALA53
3.470
LYS55
3.263
ILE86
3.665
MET108
3.535
GLU109
2.994
|
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| PDB ID: 2XRW Linear binding motifs for JNK and for calcineurin antagonistically control the nuclear shuttling of NFAT4 | ||||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [1] |
| PDB Sequence |
GSRSKRDNNF
10 YSVEIGDSTF20 TVLKRYQNLK30 PIGSGAQGIV40 CAAYDAILER50 NVAIKKLSRP 60 FQNQTHAKRA70 YRELVLMKCV80 NHKNIIGLLN90 VFTPQKSLEE100 FQDVYIVMEL 110 MDANLCQVIQ120 MELDHERMSY130 LLYQMLCGIK140 HLHSAGIIHR150 DLKPSNIVVK 160 SDCTLKILDF170 GLRYYRAPEV196 ILGMGYKENV206 DIWSVGCIMG216 EMIKGGVLFP 226 GTDHIDQWNK236 VIEQLGTPCP246 EFMKKLQPTV256 RTYVENRPKY266 AGYSFEKLFP 276 DVLFPADSEH286 NKLKASQARD296 LLSKMLVIDA306 SKRISVDEAL316 QHPYINVWYD 326 PSEAEAPPPK336 IPDKQLDERE346 HTIEEWKELI356 YKEVMDLEH
|
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|
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ILE32
3.588
GLY33
3.637
SER34
3.495
GLY35
3.676
ALA36
4.377
GLY38
3.677
VAL40
3.680
ALA53
3.555
LYS55
2.925
ILE86
3.792
MET108
3.607
GLU109
2.962
|
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| PDB ID: 6ZR5 Crystal structure of JNK1 in complex with ATF2(19-58) | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [2] |
| PDB Sequence |
RSKRDNNFYS
12 VEIGDSTFTV22 LKRYQNLKPI32 GSGAQGIVCA42 AYDAILERNV52 AIKKLSRPFQ 62 NQTHAKRAYR72 ELVLMKCVNH82 KNIIGLLNVF92 TPQKSLEEFQ102 DVYIVMELMD 112 ANLCQVIQME122 LDHERMSYLL132 YQMLCGIKHL142 HSAGIIHRDL152 KPSNIVVKSD 162 CTLKILDFGL172 ARTTRYYRAP194 EVILGMGYKE204 NVDIWSVGCI214 MGEMIKGGVL 224 FPGTDHIDQW234 NKVIEQLGTP244 CPEFMKKLQP254 TVRTYVENRP264 KYAGYSFEKL 274 FPDVLFPADS284 EHNKLKASQA294 RDLLSKMLVI304 DASKRISVDE314 ALQHPYINVW 324 YDPSEAEAPP334 PKIPDKQLDE344 REHTIEEWKE354 LIYKEVMD
|
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|
|
ILE32
3.521
GLY33
3.613
SER34
3.733
GLY35
3.289
ALA36
3.096
GLN37
2.901
GLY38
4.412
VAL40
3.792
ALA53
3.218
LYS55
3.144
GLU73
4.467
ILE86
4.041
|
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| PDB ID: 4QTD Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate revealing the second type-I binding mode | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
RDNNFYSVEI
15 GDSTFTVLKR25 YQNLKPIGSG35 AQGIVCAAYD45 AILERNVAIK55 KLSRPFQNQT 65 HAKRAYRELV75 LMKCVNHKNI85 IGLLNVFTPQ95 KSLEEFQDVY105 IVMELMDANL 115 CQVIQMELDH125 ERMSYLLYQM135 LCGIKHLHSA145 GIIHRDLKPS155 NIVVKSDCTL 165 KILDFGLART175 SFMMTPYVVT188 RYYRAPEVIL198 GMGYKENVDL208 WSVGCIMGEM 218 VCHKILFPGR228 DYIDQWNKVI238 EQLGTPCPEF248 MKKLQPTVRT258 YVENRPKYAG 268 YSFEKLFPDV278 LFPADSEHNK288 LKASQARDLL298 SKMLVIDASK308 RISVDEALQH 318 PYINVWYDPS328 EAEAPPPKIP338 DKQLDEREHT348 IEEWKELIYK358 EVMDL |
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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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:69 or .A:153 or .A:155 or .A:156 or .A:185 or .A:186 or .A:187 or .A:188; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 4UX9 Crystal structure of JNK1 bound to a MKK7 docking motif | ||||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [4] |
| PDB Sequence |
NNFYSVEIGD
17 STFTVLKRYQ27 NLKPIGSGAG38 IVCAAYDAIL48 ERNVAIKKLS58 PFQNQTHAKR 69 AYRELVLMKC79 VNHKNIIGLL89 NVFTPQKSLE99 EFQDVYIVME109 LMDANLCQVI 119 QMELDHERMS129 YLLYQMLCGI139 KHLHSAGIIH149 RDLKPSNIVV159 KSDCTLKILD 169 FGLARTAGTP184 YVVTRYYRAP194 EVILGMGYKE204 NVDLWSVGCI214 MGEMVCHKIL 224 FPGRDYIDQW234 NKVIEQLGTP244 CPEFMKKLQP254 TVRTYVENRP264 KYAGYSFEKL 274 FPDVLFPADS284 EHNKLKASQA294 RDLLSKMLVI304 DASKRISVDE314 ALQHPYINVW 324 YDPSEAEAPP334 PKIPREHTIE350 EWKELIYKEV360 MDL
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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 .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:38 or .A:40 or .A:53 or .A:55 or .A:69 or .A:86 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:114 or .A:153 or .A:155 or .A:156 or .A:158 or .A:168 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ILE32
3.530
GLY33
3.387
SER34
3.188
GLY35
3.407
ALA36
2.811
GLY38
3.578
VAL40
3.547
ALA53
3.385
LYS55
3.436
ARG69
3.963
ILE86
3.593
MET108
3.588
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Specificity of linear motifs that bind to a common mitogen-activated protein kinase docking groove. Sci Signal. 2012 Oct 9;5(245):ra74. | ||||
| REF 2 | Co-regulation of the transcription controlling ATF2 phosphoswitch by JNK and p38. Nat Commun. 2020 Nov 13;11(1):5769. | ||||
| REF 3 | A unique inhibitor binding site in ERK1/2 is associated with slow binding kinetics. Nat Chem Biol. 2014 Oct;10(10):853-60. | ||||
| REF 4 | Structure and dynamics of the MKK7-JNK signaling complex. Proc Natl Acad Sci U S A. 2015 Mar 17;112(11):3409-14. | ||||
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