| Reaction Details |
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 | Report a problem with these data |
| Target | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial |
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| Ligand | BDBM227593 |
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| Substrate/Competitor | PDC core E2/E3BP |
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| Meas. Tech. | PDK Inhibition Assay |
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| pH | 7.5±0 |
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| Temperature | 298.15±0 K |
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| IC50 | 2.14e+3± 3.3e+2 nM |
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| Citation |  Tso, SC; Qi, X; Gui, WJ; Wu, CY; Chuang, JL; Wernstedt-Asterholm, I; Morlock, LK; Owens, KR; Scherer, PE; Williams, NS; Tambar, UK; Wynn, RM; Chuang, DT Structure-guided development of specific pyruvate dehydrogenase kinase inhibitors targeting the ATP-binding pocket. J Biol Chem289:4432-43 (2014) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial |
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| Name: | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial |
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| Synonyms: | PDHK1 | PDK1 | PDK1_HUMAN | Pyruvate dehydrogenase kinase | Pyruvate dehydrogenase kinase 1 (PDK1) | Pyruvate dehydrogenase kinase isoform 1 |
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| Type: | Protein |
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| Mol. Mass.: | 49255.23 |
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| Organism: | Homo sapiens (Human) |
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| Description: | Q15118 |
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| Residue: | 436 |
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| Sequence: | MRLARLLRGAALAGPGPGLRAAGFSRSFSSDSGSSPASERGVPGQVDFYARFSPSPLSMK
QFLDFGSVNACEKTSFMFLRQELPVRLANIMKEISLLPDNLLRTPSVQLVQSWYIQSLQE
LLDFKDKSAEDAKAIYDFTDTVIRIRNRHNDVIPTMAQGVIEYKESFGVDPVTSQNVQYF
LDRFYMSRISIRMLLNQHSLLFGGKGKGSPSHRKHIGSINPNCNVLEVIKDGYENARRLC
DLYYINSPELELEELNAKSPGQPIQVVYVPSHLYHMVFELFKNAMRATMEHHANRGVYPP
IQVHVTLGNEDLTVKMSDRGGGVPLRKIDRLFNYMYSTAPRPRVETSRAVPLAGFGYGLP
ISRLYAQYFQGDLKLYSLEGYGTDAVIYIKALSTDSIERLPVYNKAAWKHYNTNHEADDW
CVPSREPKDMTTFRSA
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| BDBM227593 |
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| Name | BDBM50003652 |
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| Synonyms: | CHEMBL466897 |
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| Type | Small organic molecule |
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| Emp. Form. | C16H21ClN4S |
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| Mol. Mass. | 336.883 |
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| SMILES | CCCCNC(=S)NCCNc1ccnc2cc(Cl)ccc12 |
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| Structure | 
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| PDC core E2/E3BP |
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| Name: | PDC core E2/E3BP |
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| Synonyms: | n/a |
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| Type: | Protein |
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| Mol. Mass.: | n/a |
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| Description: | n/a |
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| Components: | This complex has 2 components. |
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| Component 1 |
| Name: | Pyruvate dehydrogenase complex component E2 |
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| Synonyms: | DLAT | DLTA | ODP2_HUMAN |
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| Type: | Enzyme |
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| Mol. Mass.: | 69001.42 |
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| Organism: | Homo sapiens (Human) |
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| Description: | P10515 |
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| Residue: | 647 |
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| Sequence: | MWRVCARRAQNVAPWAGLEARWTALQEVPGTPRVTSRSGPAPARRNSVTTGYGGVRALCG
WTPSSGATPRNRLLLQLLGSPGRRYYSLPPHQKVPLPSLSPTMQAGTIARWEKKEGDKIN
EGDLIAEVETDKATVGFESLEECYMAKILVAEGTRDVPIGAIICITVGKPEDIEAFKNYT
LDSSAAPTPQAAPAPTPAATASPPTPSAQAPGSSYPPHMQVLLPALSPTMTMGTVQRWEK
KVGEKLSEGDLLAEIETDKATIGFEVQEEGYLAKILVPEGTRDVPLGTPLCIIVEKEADI
SAFADYRPTEVTDLKPQVPPPTPPPVAAVPPTPQPLAPTPSAPCPATPAGPKGRVFVSPL
AKKLAVEKGIDLTQVKGTGPDGRITKKDIDSFVPSKVAPAPAAVVPPTGPGMAPVPTGVF
TDIPISNIRRVIAQRLMQSKQTIPHYYLSIDVNMGEVLLVRKELNKILEGRSKISVNDFI
IKASALACLKVPEANSSWMDTVIRQNHVVDVSVAVSTPAGLITPIVFNAHIKGVETIAND
VVSLATKAREGKLQPHEFQGGTFTISNLGMFGIKNFSAIINPPQACILAIGASEDKLVPA
DNEKGFDVASMMSVTLSCDHRVVDGAVGAQWLAEFRKYLEKPITMLL
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| Component 2 |
| Name: | Pyruvate dehydrogenase complex component E3-binding protein |
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| Synonyms: | ODPX_HUMAN | PDHX | PDX1 |
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| Type: | Enzyme |
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| Mol. Mass.: | 54129.22 |
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| Organism: | Homo sapiens (Human) |
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| Description: | O00330 |
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| Residue: | 501 |
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| Sequence: | MAASWRLGCDPRLLRYLVGFPGRRSVGLVKGALGWSVSRGANWRWFHSTQWLRGDPIKIL
MPSLSPTMEEGNIVKWLKKEGEAVSAGDALCEIETDKAVVTLDASDDGILAKIVVEEGSK
NIRLGSLIGLIVEEGEDWKHVEIPKDVGPPPPVSKPSEPRPSPEPQISIPVKKEHIPGTL
RFRLSPAARNILEKHSLDASQGTATGPRGIFTKEDALKLVQLKQTGKITESRPTPAPTAT
PTAPSPLQATAGPSYPRPVIPPVSTPGQPNAVGTFTEIPASNIRRVIAKRLTESKSTVPH
AYATADCDLGAVLKVRQDLVKDDIKVSVNDFIIKAAAVTLKQMPDVNVSWDGEGPKQLPF
IDISVAVATDKGLLTPIIKDAAAKGIQEIADSVKALSKKARDGKLLPEEYQGGSFSISNL
GMFGIDEFTAVINPPQACILAVGRFRPVLKLTEDEEGNAKLQQRQLITVTMSSDSRVVDD
ELATRFLKSFKANLENPIRLA
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