Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T17967 | Target Info | |||
| Target Name | Pyruvate dehydrogenase kinase 2 (PDHK2) | ||||
| Synonyms | PDKII; PDK2; PDH kinase 2; [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, mitochondrial | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | PDK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 4-({(2R,5S)-2,5-Dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-YL}carbonyl)benzonitrile | Ligand Info | |||
| Canonical SMILES | CC1CN(C(CN1C(=O)C(C)(C(F)(F)F)O)C)C(=O)C2=CC=C(C=C2)C#N | ||||
| InChI | 1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1 | ||||
| InChIKey | IWFSHKKFDSWNLZ-BWACUDIHSA-N | ||||
| PubChem Compound ID | 6102761 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2BU5 crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [1] |
| PDB Sequence |
GSAPKYIEHF
15 SKFSPSPLSM25 KQFLDFSNAC37 EKTSFTFLRQ47 ELPVRLANIM57 KEINLLPDRV 67 LSTPSVQLVQ77 SWYVQSLLDI87 MEFLDKDPED97 HRTLSQFTDA107 LVTIRNRHND 117 VVPTMAQGVL127 EYKDTYGDDP137 VSNQNIQYFL147 DRFYLSRISI157 RMLINQHTLI 167 FDKHIGSIDP185 NCNVSEVVKD195 AYDMAKLLCD205 KYYMASPDLE215 IQEINAANSK 225 QPIHMVYVPS235 HLYHMLFELF245 KNAMRATVES255 HESSLILPPI265 KVMVALGEED 275 LSIKMSDRGG285 GVPLRKIERL295 FSYMYSTAPG319 YGLPISRLYA329 KYFQGDLQLF 339 SMEGFGTDAV349 IYLKALSTDS359 VERLPVYNKS369 AWRHYQTIQE379 AGDWCV |
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| PDB ID: 2BU2 crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
GSAPKYIEHF
15 SKFSPSPLSM25 KQFLDFSNAC37 EKTSFTFLRQ47 ELPVRLANIM57 KEINLLPDRV 67 LSTPSVQLVQ77 SWYVQSLLDI87 MEFLDKDPED97 HRTLSQFTDA107 LVTIRNRHND 117 VVPTMAQGVL127 EYKDTYGDDP137 VSNQNIQYFL147 DRFYLSRISI157 RMLINQHTLI 167 FDPKHIGSID184 PNCNVSEVVK194 DAYDMAKLLC204 DKYYMASPDL214 EIQEINAANS 224 KQPIHMVYVP234 SHLYHMLFEL244 FKNAMRATVE254 SHESSLILPP264 IKVMVALGEE 274 DLSIKMSDRG284 GGVPLRKIER294 LFSYMYSTLA316 GFGYGLPISR326 LYAKYFQGDL 336 QLFSMEGFGT346 DAVIYLKALS356 TDSVERLPVY366 NKSAWRHYQT376 IQEAGDWCV |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Regulatory roles of the N-terminal domain based on crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands. Biochemistry. 2006 Jan 17;45(2):402-15. | ||||
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