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Structure paper

TitleMethyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 14, Page 658-665, Year 2023
Publish dateMar 27, 2023 (structure data deposition date)
AuthorsOtake, K. / Ubukata, M. / Nagahashi, N. / Ogawa, N. / Hantani, Y. / Hantani, R. / Adachi, T. / Nomura, A. / Yamaguchi, K. / Maekawa, M. ...Otake, K. / Ubukata, M. / Nagahashi, N. / Ogawa, N. / Hantani, Y. / Hantani, R. / Adachi, T. / Nomura, A. / Yamaguchi, K. / Maekawa, M. / Mamada, H. / Motomura, T. / Sato, M. / Harada, K.
External linksAcs Med. Chem. Lett. / PubMed:37197451
MethodsX-ray diffraction
Resolution1.48 - 1.8 Å
Structure data

PDB-8ivg:
Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-8ivr:
Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-8ixs:
Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

Chemicals

ChemComp-SGO:
(3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid

ChemComp-DTT:
2,3-DIHYDROXY-1,4-DITHIOBUTANE

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

ChemComp-SIU:
(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid

ChemComp-T6I:
(2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

Source
  • homo sapiens (human)
KeywordsPEPTIDE BINDING PROTEIN / chronic kidney disease (CKD) / Keap1 / Nrf2 / non-covalent inhibitor

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