Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T72534 | Target Info | |||
| Target Name | TRAF2 and NCK interacting kinase (TNIK) | ||||
| Synonyms | TRAF2 and NCK-interacting protein kinase; KIAA0551 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | TNIK | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Phosphonothreonine | Ligand Info | |||||
| Structure Description | Human tnik in complex with compound 9 | PDB:6RA7 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [1] |
| PDB Sequence |
IDLSALRDPA
22 GIFELVELVG32 NGTYGQVYKG42 RHVKTGQLAA52 IKVMDVTGDE62 EEEIKQEINM 72 LKKYSHHRNI82 ATYYGAFIKK92 NPPGMDDQLW102 LVMEFCGAGS112 VTDLIKNTKG 122 NTLKEEWIAY132 ICREILRGLS142 HLHQHKVIHR152 DIKGQNVLLT162 ENAEVKLVDF 172 GVSAQLDRVG183 RRNFIGTPYW194 MAPEVIACDE204 NPDATYDFKS214 DLWSLGITAI 224 EMAEGAPPLC234 DMHPMRALFL244 IPRNPAPRLK254 SKKWSKKFQS264 FIESCLVKNH 274 SQRPATEQLM284 KHPFIRDQPN294 ERQVRIQLKD304 HIDRTKKKRG314 |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1,4-Butanediol | Ligand Info | |||||
| Structure Description | Crystal structure of TNIK-thiopeptide TP1 complex | PDB:7XZQ | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [2] |
| PDB Sequence |
DEIDLSALRD
20 PAGIFELVEL30 VGNGTYGQVY40 KGRHVKTGQL50 AAIKVMDVTG60 DEEEEIKQEI 70 NMLKKYSHHR80 NIATYYGAFI90 KKNPPGMDDQ100 LWLVMEFCGA110 GSVTDLIKNT 120 KGNTLKEEWI130 AYICREILRG140 LSHLHQHKVI150 HRDIKGQNVL160 LTENAEVKLV 170 DFGVSAQLDR180 VGRRNFIGTP192 YWMAPEVIAC202 DENPDATYDF212 KSDLWSLGIT 222 AIEMAEGAPP232 LCDMHPMRAL242 FLIPRNPAPR252 LKSKKWSKKF262 QSFIESCLVK 272 NHSQRPATEQ282 LMKHPFIRDQ292 PNERQVRIQL302 KDHIDRTK
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THR35
3.093
VAL39
4.562
ALA52
3.175
LYS54
4.504
ALA83
4.239
MET105
3.909
GLU106
2.923
PHE107
3.966
CYS108
3.026
THR124
4.582
GLU127
4.897
LYS155
3.229
|
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| Ligand Name: 2,3-didehydroalanine | Ligand Info | |||||
| Structure Description | Crystal structure of TNIK-thiopeptide TP1 complex | PDB:7XZQ | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [2] |
| PDB Sequence |
DEIDLSALRD
20 PAGIFELVEL30 VGNGTYGQVY40 KGRHVKTGQL50 AAIKVMDVTG60 DEEEEIKQEI 70 NMLKKYSHHR80 NIATYYGAFI90 KKNPPGMDDQ100 LWLVMEFCGA110 GSVTDLIKNT 120 KGNTLKEEWI130 AYICREILRG140 LSHLHQHKVI150 HRDIKGQNVL160 LTENAEVKLV 170 DFGVSAQLDR180 VGRRNFIGTP192 YWMAPEVIAC202 DENPDATYDF212 KSDLWSLGIT 222 AIEMAEGAPP232 LCDMHPMRAL242 FLIPRNPAPR252 LKSKKWSKKF262 QSFIESCLVK 272 NHSQRPATEQ282 LMKHPFIRDQ292 PNERQVRIQL302 KDHIDRTK
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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 .DHA or .DHA2 or .DHA3 or :3DHA;style chemicals stick;color identity;select .A:155 or .A:191 or .A:192 or .A:193 or .A:194 or .A:231 or .A:234 or .A:236 or .A:237 or .A:238; 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: AMP-PNP | Ligand Info | |||||
| Structure Description | Crystal structure of TNIK-AMPPNP-thiopeptide TP15 complex | PDB:7XZR | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [2] |
| PDB Sequence |
EIDLSALRDP
21 AGIFELVELV31 GNGTYGQVYK41 GRHVKTGQLA51 AIKVMDVTGD61 EEEEIKQEIN 71 MLKKYSHHRN81 IATYYGAFIK91 KNPPGMDDQL101 WLVMEFCGAG111 SVTDLIKNTK 121 GNTLKEEWIA131 YICREILRGL141 SHLHQHKVIH151 RDIKGQNVLL161 TENAEVKLVD 171 FGVSAQLDRV182 GRRNFIGTPY193 WMAPEVIACD203 ENPDATYDFK213 SDLWSLGITA 223 IEMAEGAPPL233 CDMHPMRALF243 LIPRNPAPRL253 KSKKWSKKFQ263 SFIESCLVKN 273 HSQRPATEQL283 MKHPFIRDQP293 NERQVRIQLK303 DHIDRTK
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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:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:39 or .A:52 or .A:54 or .A:65 or .A:69 or .A:83 or .A:105 or .A:106 or .A:107 or .A:108 or .A:112 or .A:115 or .A:153 or .A:157 or .A:158 or .A:160 or .A:170 or .A:171 or .A:172 or .A:173 or .A:174; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL31
3.821
GLY32
3.318
ASN33
4.349
GLY34
3.476
THR35
2.905
TYR36
2.962
GLY37
4.905
VAL39
3.334
ALA52
3.336
LYS54
2.826
GLU65
3.236
GLU69
3.265
ALA83
4.408
MET105
3.445
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| Ligand Name: 9-Hydroxy-4-phenylpyrrolo[3,4-C]carbazole-1,3(2H,6H)-dione | Ligand Info | |||||
| Structure Description | Crystal structure of the kinase domain of human Traf2- and Nck- interacting Kinase with Wee1Chk1 inhibitor | PDB:2X7F | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
LSALRDPAGI
24 FELVELVGNG34 TYGQVYKGRH44 VKTGQLAAIK54 VMDVTGDEEE64 EIKQEINMLK 74 KYSHHRNIAT84 YYGAFIKKNG96 MDDQLWLVME106 FCGAGSVTDL116 IKNTKGNTLK 126 EEWIAYICRE136 ILRGLSHLHQ146 HKVIHRDIKG156 QNVLLTENAE166 VKLVDFGVSA 176 GTPYWMAPEV199 IAYDFKSDLW217 SLGITAIEMA227 EGAPPLCDMH237 PMRALFLIPR 247 NPAPRLKSKK257 WSKKFQSFIE267 SCLVKNHSQR277 PATEQLMKHP287 FIRDQPNERQ 297 VRIQLKDHID307 RTKKKR
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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 .824 or .8242 or .8243 or :3824;style chemicals stick;color identity;select .A:31 or .A:32 or .A:36 or .A:39 or .A:52 or .A:54 or .A:69 or .A:83 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:160 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL31
3.514
GLY32
3.908
TYR36
3.228
VAL39
3.576
ALA52
3.350
LYS54
3.460
GLU69
3.802
ALA83
3.884
LEU103
4.056
MET105
3.097
GLU106
2.721
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| Ligand Name: 4-Methoxy-3-[2-[(3-Methoxy-4-Morpholin-4-Yl-Phenyl)amino]pyridin-4-Yl]benzenecarbonitrile | Ligand Info | |||||
| Structure Description | Crystal structure of the kinase domain of human TRAF2 and NCK-interacting protein kinase in complex with compund 9 | PDB:5AX9 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| PDB Sequence |
EIDLSALRDP
21 AGIFELVELV31 GNGTYGQVYK41 GRHVKTGQLA51 AIKVMDVTGD61 EEEEIKQEIN 71 MLKKYSHHRN81 IATYYGAFIK91 KNPPGMDDQL101 WLVMEFCGAG111 SVTDLIKNTK 121 GNTLKEEWIA131 YICREILRGL141 SHLHQHKVIH151 RDIKGQNVLL161 TENAEVKLVD 171 FGVSGTPYWM195 APEVIACDEN205 PDATYDFKSD215 LWSLGITAIE225 MAEGAPPLCD 235 MHPMRALFLI245 PRNPAPRLKS255 KKWSKKFQSF265 IESCLVKNHS275 QRPATEQLMK 285 HPFIRDQPNE295 RQVRIQLKDH305 ID
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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 .4KT or .4KT2 or .4KT3 or :34KT;style chemicals stick;color identity;select .A:31 or .A:33 or .A:34 or .A:39 or .A:52 or .A:54 or .A:69 or .A:103 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:110 or .A:111 or .A:112 or .A:115 or .A:157 or .A:158 or .A:160 or .A:170 or .A:171 or .A:172; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL31
3.444
ASN33
4.066
GLY34
4.293
VAL39
3.704
ALA52
3.418
LYS54
3.317
GLU69
3.909
LEU103
4.819
MET105
3.726
GLU106
3.237
PHE107
3.542
CYS108
2.839
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| Ligand Name: Cis-4-{[2-(1h-Benzimidazol-5-Ylamino)quinazolin-8-Yl]oxy}cyclohexanol | Ligand Info | |||||
| Structure Description | Crystal structure of the kinase domain of TRAF2 and NCK-interacting protein kinase with NCB-0846 | PDB:5D7A | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [4] |
| PDB Sequence |
DEIDLSALRD
20 PAGIFELVEL30 VGNGTYGQVY40 KGRHVKTGQL50 AAIKVMDVTG60 DEEEEIKQEI 70 NMLKKYSHHR80 NIATYYGAFI90 KKNPPGMDDQ100 LWLVMEFCGA110 GSVTDLIKNT 120 KGNTLKEEWI130 AYICREILRG140 LSHLHQHKVI150 HRDIKGQNVL160 LTENAEVKLV 170 DFGVNTFIGT191 PYWMAPEVIA201 CDENPDATYD211 FKSDLWSLGI221 TAIEMAEGAP 231 PLCDMHPMRA241 LFLIPRNPAP251 RLKSKKWSKK261 FQSFIESCLV271 KNHSQRPATE 281 QLMKHPFIRD291 QPNERQVRIQ301 LKDHIDRTK
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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 .58C or .58C2 or .58C3 or :358C;style chemicals stick;color identity;select .A:31 or .A:32 or .A:33 or .A:34 or .A:39 or .A:52 or .A:83 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:112 or .A:115 or .A:157 or .A:158 or .A:160 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[8-Azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol | Ligand Info | |||||
| Structure Description | Human tnik in complex with compound 9 | PDB:6RA7 | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [1] |
| PDB Sequence |
IDLSALRDPA
22 GIFELVELVG32 NGTYGQVYKG42 RHVKTGQLAA52 IKVMDVTGDE62 EEEIKQEINM 72 LKKYSHHRNI82 ATYYGAFIKK92 NPPGMDDQLW102 LVMEFCGAGS112 VTDLIKNTKG 122 NTLKEEWIAY132 ICREILRGLS142 HLHQHKVIHR152 DIKGQNVLLT162 ENAEVKLVDF 172 GVSAQLDRVG183 RRNFIGTPYW194 MAPEVIACDE204 NPDATYDFKS214 DLWSLGITAI 224 EMAEGAPPLC234 DMHPMRALFL244 IPRNPAPRLK254 SKKWSKKFQS264 FIESCLVKNH 274 SQRPATEQLM284 KHPFIRDQPN294 ERQVRIQLKD304 HIDRTKKKRG314 |
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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 .JWK or .JWK2 or .JWK3 or :3JWK;style chemicals stick;color identity;select .A:31 or .A:32 or .A:36 or .A:39 or .A:52 or .A:54 or .A:69 or .A:83 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:112 or .A:115 or .A:158 or .A:160 or .A:170 or .A:171; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2Z)-2-amino-3-sulfanylprop-2-enoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of TNIK-thiopeptide TP1 complex | PDB:7XZQ | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [2] |
| PDB Sequence |
DEIDLSALRD
20 PAGIFELVEL30 VGNGTYGQVY40 KGRHVKTGQL50 AAIKVMDVTG60 DEEEEIKQEI 70 NMLKKYSHHR80 NIATYYGAFI90 KKNPPGMDDQ100 LWLVMEFCGA110 GSVTDLIKNT 120 KGNTLKEEWI130 AYICREILRG140 LSHLHQHKVI150 HRDIKGQNVL160 LTENAEVKLV 170 DFGVSAQLDR180 VGRRNFIGTP192 YWMAPEVIAC202 DENPDATYDF212 KSDLWSLGIT 222 AIEMAEGAPP232 LCDMHPMRAL242 FLIPRNPAPR252 LKSKKWSKKF262 QSFIESCLVK 272 NHSQRPATEQ282 LMKHPFIRDQ292 PNERQVRIQL302 KDHIDRTK
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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 .BB9 or .BB92 or .BB93 or :3BB9;style chemicals stick;color identity;select .A:193 or .A:234 or .A:235 or .A:236 or .A:237 or .A:238; 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: Methanol | Ligand Info | |||||
| Structure Description | Crystal structure of TNIK-AMPPNP-thiopeptide TP15 complex | PDB:7XZR | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | No | [2] |
| PDB Sequence |
EIDLSALRDP
21 AGIFELVELV31 GNGTYGQVYK41 GRHVKTGQLA51 AIKVMDVTGD61 EEEEIKQEIN 71 MLKKYSHHRN81 IATYYGAFIK91 KNPPGMDDQL101 WLVMEFCGAG111 SVTDLIKNTK 121 GNTLKEEWIA131 YICREILRGL141 SHLHQHKVIH151 RDIKGQNVLL161 TENAEVKLVD 171 FGVSAQLDRV182 GRRNFIGTPY193 WMAPEVIACD203 ENPDATYDFK213 SDLWSLGITA 223 IEMAEGAPPL233 CDMHPMRALF243 LIPRNPAPRL253 KSKKWSKKFQ263 SFIESCLVKN 273 HSQRPATEQL283 MKHPFIRDQP293 NERQVRIQLK303 DHIDRTK
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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 .MOH or .MOH2 or .MOH3 or :3MOH;style chemicals stick;color identity;select .A:235 or .A:236 or .A:237; 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-Bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine | Ligand Info | |||||
| Structure Description | Human tnik in complex with compound 9 | PDB:6RA5 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [5] |
| PDB Sequence |
EIDLSALRDP
21 AGIFELVELV31 GNGTGQVYKG42 RHVKTGQLAA52 IKVMDVTGDE62 EEEIKQEINM 72 LKKYSHHRNI82 ATYYGAFIKK92 NPPGMDDQLW102 LVMEFCGAGS112 VTDLIKNTKG 122 NTLKEEWIAY132 ICREILRGLS142 HLHQHKVIHR152 DIKGQNVLLT162 ENAEVKLVDF 172 GVSAQLDRVG183 RRNFIGTPYW194 MAPEVIACDE204 NPTYDFKSDL216 WSLGITAIEM 226 AEGAPPLCDM236 HPMRALFLIP246 RNPAPRLKSK256 KWSKKFQSFI266 ESCLVKNHSQ 276 RPATEQLMKH286 PFIRDQPNER296 QVRIQLKDHI306 DRT
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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 .JWE or .JWE2 or .JWE3 or :3JWE;style chemicals stick;color identity;select .A:31 or .A:34 or .A:35 or .A:39 or .A:52 or .A:54 or .A:69 or .A:83 or .A:105 or .A:106 or .A:107 or .A:108 or .A:109 or .A:111 or .A:158 or .A:160 or .A:170 or .A:171; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase | ||||
| REF 2 | De Novo Discovery of Thiopeptide Pseudo-natural Products Acting as Potent and Selective TNIK Kinase Inhibitors. J Am Chem Soc. 2022 Nov 9;144(44):20332-20341. | ||||
| REF 3 | Crystal Structure of the Kinase Domain of Human Traf2- and Nck-Interacting Kinase with Wee1Chk1 Inhibitor | ||||
| REF 4 | TNIK inhibition abrogates colorectal cancer stemness. Nat Commun. 2016 Aug 26;7:12586. | ||||
| REF 5 | Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase | ||||
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