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TitleInhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket.
Journal, issue, pagesChemMedChem, Vol. 12, Page 257-270, Year 2017
Publish dateNov 3, 2016 (structure data deposition date)
AuthorsGiroud, M. / Ivkovic, J. / Martignoni, M. / Fleuti, M. / Trapp, N. / Haap, W. / Kuglstatter, A. / Benz, J. / Kuhn, B. / Schirmeister, T. / Diederich, F.
External linksChemMedChem / PubMed:27992115
MethodsX-ray diffraction
Resolution1 Å
Structure data

PDB-5mae:
CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-5maj:
CATHEPSIN L IN COMPLEX WITH 4-[cyclopentyl(imidazo[1,2-a]pyridin-2-ylmethyl)amino]-6-morpholino-1,3,5-triazine-2-carbonitrile
Method: X-RAY DIFFRACTION / Resolution: 1 Å

Chemicals

ChemComp-7KN:
[4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-7KH:
~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE / PROTEASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR COMPLEX

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