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Structure paper

TitleQuantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe.
Journal, issue, pagesChem Sci, Vol. 9, Page 8608-8618, Year 2018
Publish dateMay 16, 2018 (structure data deposition date)
AuthorsLebraud, H. / Surova, O. / Courtin, A. / O'Reilly, M. / Valenzano, C.R. / Nordlund, P. / Heightman, T.D.
External linksChem Sci / PubMed:30568786
MethodsX-ray diffraction
Resolution1.58 - 1.82 Å
Structure data

PDB-6gjb:
Erk2 signalling protein
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-6gjd:
Erk2 signalling protein
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-F0H:
[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate

ChemComp-HOH:
WATER

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-GOL:
GLYCEROL

ChemComp-F0E:
cyclooctyl ~{N}-[3-[[4-[5-[[(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]carbonylamino]-1~{H}-indazol-3-yl]pyridin-2-yl]carbonylamino]propyl]carbamate

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / Erk2 / inhibitor / reversible probe

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