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Structure paper

TitleDiscovery of ATP competitive PDHK1/2 dual inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 122, Page 130190-130190, Year 2025
Publish dateMar 3, 2025 (structure data deposition date)
AuthorsXu, H. / Ding, D. / Han, X. / Miao, K. / Liang, C. / Yun, H. / Zhu, W. / Dey, F. / Zhao, D. / Wu, Y. ...Xu, H. / Ding, D. / Han, X. / Miao, K. / Liang, C. / Yun, H. / Zhu, W. / Dey, F. / Zhao, D. / Wu, Y. / Reutlinger, M. / Yang, J. / Zhai, G. / Lin, Z. / Li, C. / Wu, W. / Xu, B. / Han, L. / Chen, S. / Huang, X. / Casagrande, F. / Hilbert, M. / Strebel, Q. / Wichert, M. / Westwood, P. / Schafer, R. / Roth, D. / Heer, D. / Tian, X. / Ma, T. / Zhang, T. / Zhao, J. / Urich, E. / Xia, G. / Lassen, K. / Shen, H.C. / Zou, G.
External linksBioorg. Med. Chem. Lett. / PubMed:40107630
MethodsX-ray diffraction
Resolution1.762 - 2.14 Å
Structure data

PDB-9m3o:
Crystal structure of human pyruvate dehydrogenase kinase isoform 1 in complex with ATP competitive inhibitor 8
Method: X-RAY DIFFRACTION / Resolution: 1.762 Å

PDB-9m3p:
Crystal structure of human pyruvate dehydrogenase kinase isoform 1 in complex with ATP competitive inhibitor 3
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

PDB-9m3r:
Crystal structure of human pyruvate dehydrogenase kinase isoform 1 in complex with ATP competitive inhibitor 29
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-9m3t:
Crystal structure of human pyruvate dehydrogenase kinase isoform 2 in complex with ATP competitive inhibitor 22
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

PDB-9m3u:
Crystal structure of human pyruvate dehydrogenase kinase isoform 2 in complex with ATP competitive inhibitor 24
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

Chemicals

ChemComp-K:
Unknown entry

PDB-1emr:
CRYSTAL STRUCTURE OF HUMAN LEUKEMIA INHIBITORY FACTOR (LIF)

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-SZ6:
N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide

ChemComp-SO4:
SULFATE ION

ChemComp-TF3:
N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE

ChemComp-EDO:
1,2-ETHANEDIOL

PDB-1eqh:
THE 2.7 ANGSTROM MODEL OF OVINE COX-1 COMPLEXED WITH FLURBIPROFEN

PDB-1eqi:
Unknown entry

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

PDB-1eqj:
CRYSTAL STRUCTURE OF PHOSPHOGLYCERATE MUTASE FROM BACILLUS STEAROTHERMOPHILUS COMPLEXED WITH 2-PHOSPHOGLYCERATE

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / ghkl atpase/kinase family / pyruvate dehydrogenase complex / mitochondrial kinase

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