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TitleDiscovery of spirocyclic-diamine inhibitors of mammalian acetyl CoA-carboxylase.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 25, Page 5352-5356, Year 2015
Publish dateJul 23, 2015 (structure data deposition date)
AuthorsKung, D.W. / Griffith, D.A. / Esler, W.P. / Vajdos, F.F. / Mathiowetz, A.M. / Doran, S.D. / Amor, P.A. / Bagley, S.W. / Banks, T. / Cabral, S. ...Kung, D.W. / Griffith, D.A. / Esler, W.P. / Vajdos, F.F. / Mathiowetz, A.M. / Doran, S.D. / Amor, P.A. / Bagley, S.W. / Banks, T. / Cabral, S. / Ford, K. / Garcia-Irizarry, C.N. / Landis, M.S. / Loomis, K. / McPherson, K. / Niosi, M. / Rockwell, K.L. / Rose, C. / Smith, A.C. / Southers, J.A. / Tapley, S. / Tu, M. / Valentine, J.J.
External linksBioorg. Med. Chem. Lett. / PubMed:26411795
MethodsX-ray diffraction
Resolution2.34 - 2.7 Å
Structure data

PDB-5ctb:
Humanized yeast ACC carboxyltransferase domain bound to 6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5ctc:
Humanized yeast ACC carboxyltransferase domain bound to tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-5cte:
Humanized yeast ACC carboxyltransferase domain bound to 2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

Chemicals

ChemComp-57J:
6,7-dimethyl-1'-[(7-methyl-1H-indazol-5-yl)carbonyl]spiro[chromene-2,4'-piperidin]-4(3H)-one

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-57K:
tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

ChemComp-57L:
2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

Source
  • saccharomyces cerevisiae (brewer's yeast)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / ACC / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex / inhibitors

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