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TitleHighly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes.
Journal, issue, pagesJ Enzyme Inhib Med Chem, Vol. 37, Page 515-526, Year 2022
Publish dateNov 19, 2021 (structure data deposition date)
AuthorsBenysek, J. / Busa, M. / Rubesova, P. / Fanfrlik, J. / Lepsik, M. / Brynda, J. / Matouskova, Z. / Bartz, U. / Horn, M. / Gutschow, M. / Mares, M.
External linksJ Enzyme Inhib Med Chem / PubMed:35144520
MethodsX-ray diffraction
Resolution1.55 - 2 Å
Structure data

PDB-7qbl:
Structure of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7qbm:
Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-7qbn:
Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7qbo:
Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-A0U:
~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate

ChemComp-HOH:
WATER

ChemComp-ACT:
ACETATE ION

ChemComp-MG:
Unknown entry

ChemComp-9ZG:
(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate

ChemComp-CL:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Cathepsin K / Protease inhibitor / Cyanohydrazide warhead / Azadipeptide nitrile

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