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Structure paper

TitleOrally Active 7-Substituted (4-Benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as Active-Site Inhibitors of Sphingosine 1-Phosphate Lyase for the Treatment of Multiple Sclerosis.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 5074-5084, Year 2014
Publish dateApr 23, 2014 (structure data deposition date)
AuthorsWeiler, S. / Braendlin, N. / Beerli, C. / Bergsdorf, C. / Schubart, A. / Srinivas, H. / Oberhauser, B. / Billich, A.
External linksJ. Med. Chem. / PubMed:24809814
MethodsX-ray diffraction
Resolution2.4 Å
Structure data

PDB-4q6r:
Crystal structure of human sphingosine-1-phosphate lyase in complex with inhibitor 6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-SIN:
SUCCINIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-30J:
6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsLyase/Lyase inhibitor / PLP / pyridoxal 5-phosphate-dependent enzymes / Lyase-Lyase inhibitor complex

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