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TitleCovalent Inhibitors of KEAP1 with Exquisite Selectivity.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 21208-21222, Year 2024
Publish dateMar 27, 2024 (structure data deposition date)
AuthorsFejes, I. / Markacz, P. / Tatai, J. / Rudas, M. / Dunkel, P. / Gyuris, M. / Nyerges, M. / Provost, N. / Duvivier, V. / Delerive, P. ...Fejes, I. / Markacz, P. / Tatai, J. / Rudas, M. / Dunkel, P. / Gyuris, M. / Nyerges, M. / Provost, N. / Duvivier, V. / Delerive, P. / Martiny, V. / Bristiel, A. / Vidal, B. / Richardson, W. / Rothweiler, E.M. / Tranberg-Jensen, J. / Manning, C.E. / Sweeney, M.N. / Chalk, R. / Huber, K.V.M. / Bullock, A.N. / Herner, A. / Seedorf, K. / Vinson, C. / Weber, C. / Kotschy, A.
External linksJ. Med. Chem. / PubMed:39572012
MethodsX-ray diffraction
Resolution1.51 - 2.34 Å
Structure data

PDB-9etw:
BTB domain of KLHL26
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-9etx:
KEAP1 BTB in complex with compound 23
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

PDB-9ety:
KEAP1 in complex with compound 25
Method: X-RAY DIFFRACTION / Resolution: 1.87 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

PDB-1h67:
NMR Structure of the CH Domain of Calponin

PDB-1h7t:
The structure of CMP:2-keto-3-deoxy-manno-octonic acid synthetase and of its complexes with substrates and substrate analogues, here complex with CMP-NeuAc

ChemComp-PO4:
PHOSPHATE ION

Source
  • homo sapiens (human)
KeywordsLIGASE / BTB / KLHL26 / KEAP1

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