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TitleCovalent Modifier Discovery Using Hydrogen/Deuterium Exchange-Mass Spectrometry.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 4827-4839, Year 2023
Publish dateNov 16, 2022 (structure data deposition date)
AuthorsKojima, H. / Yanagi, R. / Higuchi, E. / Yoshizawa, M. / Shimodaira, T. / Kumagai, M. / Kyoya, T. / Sekine, M. / Egawa, D. / Ohashi, N. ...Kojima, H. / Yanagi, R. / Higuchi, E. / Yoshizawa, M. / Shimodaira, T. / Kumagai, M. / Kyoya, T. / Sekine, M. / Egawa, D. / Ohashi, N. / Ishida, H. / Yamamoto, K. / Itoh, T.
External linksJ. Med. Chem. / PubMed:36994595
MethodsX-ray diffraction
Resolution2.4 - 2.45 Å
Structure data

PDB-8hhp:
Crystal structure of PPARg-LBD complexed with three partial agonists, one nTZDpa and two LT175
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-8hhq:
Covalent bond formation between cysteine of PPARg-LBD and iodoacetic acid
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-NZA:
5-CHLORO-1-(4-CHLOROBENZYL)-3-(PHENYLTHIO)-1H-INDOLE-2-CARBOXYLIC ACID

ChemComp-LRG:
(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid

ChemComp-HOH:
WATER

ChemComp-GOA:
GLYCOLIC ACID

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / PPARg-LBD / Partial agonists / nTZDpa / LT175 / Iodoacetic acid / Cysteine / Covalent modifier

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