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TitleAcyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 7273-7288, Year 2018
Publish dateJul 18, 2018 (structure data deposition date)
AuthorsRyder, T.F. / Calabrese, M.F. / Walker, G.S. / Cameron, K.O. / Reyes, A.R. / Borzilleri, K.A. / Delmore, J. / Miller, R. / Kurumbail, R.G. / Ward, J. ...Ryder, T.F. / Calabrese, M.F. / Walker, G.S. / Cameron, K.O. / Reyes, A.R. / Borzilleri, K.A. / Delmore, J. / Miller, R. / Kurumbail, R.G. / Ward, J. / Kung, D.W. / Brown, J.A. / Edmonds, D.J. / Eng, H. / Wolford, A.C. / Kalgutkar, A.S.
External linksJ. Med. Chem. / PubMed:30036059
MethodsX-ray diffraction
Resolution3.27 - 3.4 Å
Structure data

PDB-6e4t:
Structure of AMPK bound to activator
Method: X-RAY DIFFRACTION / Resolution: 3.4 Å

PDB-6e4u:
Structure of AMPK bound to activator
Method: X-RAY DIFFRACTION / Resolution: 3.27 Å

PDB-6e4w:
Structure of AMPK bound to activator
Method: X-RAY DIFFRACTION / Resolution: 3.35 Å

Chemicals

ChemComp-HTV:
1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid

ChemComp-STU:
STAUROSPORINE / anticancer, antifungal, antibiotic, alkaloid*YM

ChemComp-CL:
Unknown entry

ChemComp-AMP:
ADENOSINE MONOPHOSPHATE / AMP*YM

ChemComp-ADP:
ADENOSINE-5'-DIPHOSPHATE / ADP, energy-carrying molecule*YM

ChemComp-SO4:
SULFATE ION

ChemComp-HU7:
1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid

ChemComp-HUG:
1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid

Source
  • rattus norvegicus (Norway rat)
KeywordsTRANSFERASE / Kinase / AMPK / activator / allostery / TRANSFERASE-ACTIVATOR complex

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