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TitleStructure-based design of a novel series of cholesterol 24-hydroxylase (CH24H) inhibitors bearing 1,3-oxazole as a heme-iron binding group.
Journal, issue, pagesBioorg. Med. Chem., Vol. 128, Page 118280-118280, Year 2025
Publish dateMar 5, 2025 (structure data deposition date)
AuthorsIto, Y. / Hasui, T. / Kimura, E. / Nomura, I. / Fukuda, H. / Ando, H.K. / Watanabe, E. / Yano, J. / Skene, R. / Miyamoto, M. ...Ito, Y. / Hasui, T. / Kimura, E. / Nomura, I. / Fukuda, H. / Ando, H.K. / Watanabe, E. / Yano, J. / Skene, R. / Miyamoto, M. / Ishii, T. / Nishi, T. / Koike, T.
External linksBioorg. Med. Chem. / PubMed:40541064
MethodsX-ray diffraction
Resolution1.67 - 1.95 Å
Structure data

PDB-9nna:
Crystal structure of CYP46A1 with [(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl][(4R,8M)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone (compound 3k)
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-9nne:
Crystal structure of CYP46A1 with (morpholin-4-yl)[(4R,8M)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone (compound 2h)
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-9nni:
Crystal structure of CYP46A1 with cyclopropyl[(4M)-4-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-1H-indol-1-yl]methanone (compound 2b)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

PDB-1bze:
TERTIARY STRUCTURES OF THREE AMYLOIDOGENIC TRANSTHYRETIN VARIANTS AND IMPLICATIONS FOR AMYLOID FIBRIL FORMATION

ChemComp-HOH:
WATER

PDB-1bzd:
TERTIARY STRUCTURES OF THREE AMYLOIDOGENIC TRANSTHYRETIN VARIANTS AND IMPLICATIONS FOR AMYLOID FIBRIL FORMATION

PDB-1bzc:
HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH TPI

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / Inhibitor / Complex / CH24H / HYDROLASE-INHIBITOR complex

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