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TitleStructure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
Journal, issue, pagesACS Med Chem Lett, Vol. 8, Page 316-320, Year 2017
Publish dateFeb 1, 2017 (structure data deposition date)
AuthorsLanier, M. / Pickens, J. / Bigi, S.V. / Bradshaw-Pierce, E.L. / Chambers, A. / Cheruvallath, Z.S. / Cole, D. / Dougan, D.R. / Ermolieff, J. / Gibson, T. ...Lanier, M. / Pickens, J. / Bigi, S.V. / Bradshaw-Pierce, E.L. / Chambers, A. / Cheruvallath, Z.S. / Cole, D. / Dougan, D.R. / Ermolieff, J. / Gibson, T. / Halkowycz, P. / Hirokawa, A. / Ivetac, A. / Miura, J. / Nunez, E. / Sabat, M. / Tyhonas, J. / Wang, H. / Wang, X. / Swann, S.
External linksACS Med Chem Lett / PubMed:28337323
MethodsX-ray diffraction
Resolution2.5 - 2.95 Å
Structure data

PDB-5uor:
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-5uox:
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-5up3:
Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure
Method: X-RAY DIFFRACTION / Resolution: 2.95 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-8GV:
6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one

ChemComp-HOH:
WATER

ChemComp-8GY:
2-(6-{4-[(2R)-1-hydroxypropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-6-[(propan-2-yl)oxy]-2,3-dihydro-1H-isoindol-1-one

ChemComp-8GS:
2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / TRANSFERASE / METAL-BINDING / APOPTOSIS / TRANSFERASE-TRANSFERASE INHIBITOR complex

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