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Structure paper

TitleEngaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 145, Page 10015-10021, Year 2023
Publish dateSep 11, 2022 (structure data deposition date)
AuthorsVan Horn, K.S. / Wang, D. / Medina-Cleghorn, D. / Lee, P.S. / Bryant, C. / Altobelli, C. / Jaishankar, P. / Leung, K.K. / Ng, R.A. / Ambrose, A.J. ...Van Horn, K.S. / Wang, D. / Medina-Cleghorn, D. / Lee, P.S. / Bryant, C. / Altobelli, C. / Jaishankar, P. / Leung, K.K. / Ng, R.A. / Ambrose, A.J. / Tang, Y. / Arkin, M.R. / Renslo, A.R.
External linksJ. Am. Chem. Soc. / PubMed:37104712
MethodsX-ray diffraction
Resolution1.82 - 2.14 Å
Structure data

PDB-8eg5:
huCaspase-6 in complex with inhibitor 3a
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-8eg6:
huCaspase-6 in complex with inhibitor 2a
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

Chemicals

ChemComp-UCI:
(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form)

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-CL:
Unknown entry

ChemComp-US9:
(3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS / HYDROLASE/INHIBITOR / cysteine covalent inhibitor competitive inhibitor protease / PROTEASE-PROTEASE INHIBITOR complex / HYDROLASE-INHIBITOR complex

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