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Structure paper

TitleVinyl sulfones as antiparasitic agents and a structural basis for drug design.
Journal, issue, pagesJ. Biol. Chem., Vol. 284, Page 25697-25703, Year 2009
Publish dateFeb 23, 2007 (structure data deposition date)
AuthorsKerr, I.D. / Lee, J.H. / Farady, C.J. / Marion, R. / Rickert, M. / Sajid, M. / Pandey, K.C. / Caffrey, C.R. / Legac, J. / Hansell, E. ...Kerr, I.D. / Lee, J.H. / Farady, C.J. / Marion, R. / Rickert, M. / Sajid, M. / Pandey, K.C. / Caffrey, C.R. / Legac, J. / Hansell, E. / McKerrow, J.H. / Craik, C.S. / Rosenthal, P.J. / Brinen, L.S.
External linksJ. Biol. Chem. / PubMed:19620707
MethodsX-ray diffraction
Resolution1.65 - 2.42 Å
Structure data

PDB-2oz2:
Crystal structure analysis of cruzain bound to vinyl sulfone derived inhibitor (K11777)
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-2p7u:
The crystal structure of rhodesain, the major cysteine protease of T. brucei rhodesiense, bound to inhibitor K777
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-3bwk:
Crystal Structure of Falcipain-3 with Its inhibitor, K11017
Method: X-RAY DIFFRACTION / Resolution: 2.42 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-D1R:
NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE

ChemComp-HOH:
WATER

ChemComp-C1P:
N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide

Source
  • trypanosoma cruzi (eukaryote)
  • trypanosoma brucei rhodesiense (eukaryote)
  • plasmodium falciparum (malaria parasite P. falciparum)
KeywordsHYDROLASE / CYSTEINE PROTEASE / COVALENT INHIBITOR / VINYL SULFONEAMIDE DERIVED / trypanosoma brucei / neglected disease / falcipain / malaria

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