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TitleTethering identifies fragment that yields potent inhibitors of human caspase-1.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 16, Page 559-562, Year 2006
Publish dateDec 17, 2003 (structure data deposition date)
AuthorsFahr, B.T. / O'Brien, T. / Pham, P. / Waal, N.D. / Baskaran, S. / Raimundo, B.C. / Lam, J.W. / Sopko, M.M. / Purkey, H.E. / Romanowski, M.J.
External linksBioorg. Med. Chem. Lett. / PubMed:16274992
MethodsX-ray diffraction
Resolution1.85 - 2.8 Å
Structure data

PDB-1rww:
Crystal structure of human caspase-1 in complex with 4-oxo-3-[(6-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-pyridine-3-carbonyl)-amino]-butyric acid
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-1rwx:
Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-yloxy)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-butyric acid
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-OQB:
4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID

ChemComp-HOH:
WATER

ChemComp-YBH:
4-OXO-3-{6-[4-(QUINOXALIN-2-YLOXY)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-BUTYRIC ACID

Source
  • homo sapiens (human)
KeywordsHYDROLASE / protein-small molecule inhibitor complex

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