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Structure paper

TitleKinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Journal, issue, pagesBiochim. Biophys. Acta, Vol. 1804, Page 1817-1831, Year 2010
Publish dateNov 3, 2009 (structure data deposition date)
AuthorsWang, Z. / Watt, W. / Brooks, N.A. / Harris, M.S. / Urban, J. / Boatman, D. / McMillan, M. / Kahn, M. / Heinrikson, R.L. / Finzel, B.C. ...Wang, Z. / Watt, W. / Brooks, N.A. / Harris, M.S. / Urban, J. / Boatman, D. / McMillan, M. / Kahn, M. / Heinrikson, R.L. / Finzel, B.C. / Wittwer, A.J. / Blinn, J. / Kamtekar, S. / Tomasselli, A.G.
External linksBiochim. Biophys. Acta / PubMed:20580860
MethodsX-ray diffraction
Resolution1.8 - 2 Å
Structure data

PDB-3kjf:
Caspase 3 Bound to a covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3kjn:
Caspase 8 bound to a covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3kjq:
Caspase 8 with covalent inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-B92:
(3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid

ChemComp-HOH:
WATER

ChemComp-DTT:
2,3-DIHYDROXY-1,4-DITHIOBUTANE

ChemComp-B93:
(3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid

ChemComp-B94:
(3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid

Source
  • homo sapiens (human)
KeywordsHYDROLASE / caspase 3 / Apoptosis / kinetics / Peptidomimetic Inhibitor / urazole / Phosphoprotein / Protease / S-nitrosylation / Thiol protease / Zymogen / HYDROLASE/HYDROLASE INHIBITOR / caspase 8 / HYDROLASE-HYDROLASE INHIBITOR complex / Disease mutation / Allosteric

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