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TitleIdentification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 9789-, Year 2013
Publish dateJun 7, 2013 (structure data deposition date)
AuthorsHilpert, H. / Mauser, H. / Humm, R. / Anselm, L. / Kuehne, H. / Hartmann, G. / Gruener, S. / Banner, D.W. / Benz, J. / Gsell, B. ...Hilpert, H. / Mauser, H. / Humm, R. / Anselm, L. / Kuehne, H. / Hartmann, G. / Gruener, S. / Banner, D.W. / Benz, J. / Gsell, B. / Kuglstatter, A. / Stihle, M. / Thoma, R. / Alvarez-Sanchez, R. / Iding, H. / Wirz, B. / Haap, W.
External linksJ. Med. Chem. / PubMed:24224654
MethodsX-ray diffraction
Resolution1.25 - 1.96 Å
Structure data

PDB-4bs5:
MOUSE CATHEPSIN S WITH COVALENT LIGAND
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-4bsq:
MOUSE CATHEPSIN S WITH COVALENT LIGAND
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-4mzo:
Mouse cathepsin s with covalent ligand (3S,4S)-N-[(2E)-2-IMINOETHYL]-4-(MORPHOLIN-4-YLCARBONYL)-1-(PHENYLSULFONYL)PYRROLIDINE-3-CARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 1.47 Å

PDB-4mzs:
Mouse cathepsin s with covalent ligand (3S,4S)-1-[(2-CHLOROPHENYL)SULFONYL]-N-[(2E)-2-IMINOETHYL]-4-(MORPHOLIN-4-YLCARBONYL)PYRROLIDINE-3-CARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-MG2:
(2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-QQV:
(1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide

ChemComp-SO4:
SULFATE ION

ChemComp-2EW:
(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide

ChemComp-2EV:
(3S,4S)-1-[(2-chlorophenyl)sulfonyl]-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)pyrrolidine-3-carboxamide

Source
  • mus musculus (house mouse)
KeywordsHYDROLASE / CYSTEINE PROTEASE / COVALENT LIGAND / hydrolase/hydrolase inhibitor / hydrolase-hydrolase inhibitor complex

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