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Structure paper

TitleDiscovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H).
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 12228-12244, Year 2021
Publish dateFeb 16, 2021 (structure data deposition date)
AuthorsKoike, T. / Yoshikawa, M. / Ando, H.K. / Farnaby, W. / Nishi, T. / Watanabe, E. / Yano, J. / Miyamoto, M. / Kondo, S. / Ishii, T. / Kuroita, T.
External linksJ. Med. Chem. / PubMed:34387987
MethodsX-ray diffraction
Resolution1.995 - 2.15 Å
Structure data

PDB-7lrl:
Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935))
Method: X-RAY DIFFRACTION / Resolution: 1.995 Å

PDB-7ls3:
Co-complex CYP46A1 with 8114 (3f)
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-7ls4:
Co-complex CYP46A1 with 9129 (1b)
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-YBS:
[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone

ChemComp-HOH:
WATER

ChemComp-YCJ:
(5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone

ChemComp-YCG:
[5,5-dimethyl-3-(2-methylphenyl)-4~{H}-pyrazol-1-yl]-pyridin-4-yl-methanone

Source
  • homo sapiens (human)
KeywordsHYDROLASE / cyp46a1 / ch24h / sbdd / drug discovery

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