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 | 2,3-didehydroalanine | Ligand Info | |||
| Canonical SMILES | C=C(C(=O)O)N | ||||
| InChI | 1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) | ||||
| InChIKey | UQBOJOOOTLPNST-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 123991 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7XZQ Crystal structure of TNIK-thiopeptide TP1 complex | ||||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [1] |
| 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 | [1] |
| 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
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