Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Phosphonothreonine | Ligand Info | |||
| Canonical SMILES | CC(C(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 | ||||
| InChIKey | USRGIUJOYOXOQJ-GBXIJSLDSA-N | ||||
| PubChem Compound ID | 3246323 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6RA7 Human tnik in complex with compound 9 | ||||||
| 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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| PDB ID: 7XZQ Crystal structure of TNIK-thiopeptide TP1 complex | ||||||
| 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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| PDB ID: 7XZR Crystal structure of TNIK-AMPPNP-thiopeptide TP15 complex | ||||||
| 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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| PDB ID: 6RA5 Human tnik in complex with compound 9 | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [3] |
| 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
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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 | Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase | ||||
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