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Structure paper

TitleDiscovery ofN-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 1302-1308, Year 2019
Publish dateJun 8, 2019 (structure data deposition date)
AuthorsShin, Y. / Jeong, J.W. / Wurz, R.P. / Achanta, P. / Arvedson, T. / Bartberger, M.D. / Campuzano, I.D.G. / Fucini, R. / Hansen, S.K. / Ingersoll, J. ...Shin, Y. / Jeong, J.W. / Wurz, R.P. / Achanta, P. / Arvedson, T. / Bartberger, M.D. / Campuzano, I.D.G. / Fucini, R. / Hansen, S.K. / Ingersoll, J. / Iwig, J.S. / Lipford, J.R. / Ma, V. / Kopecky, D.J. / McCarter, J. / San Miguel, T. / Mohr, C. / Sabet, S. / Saiki, A.Y. / Sawayama, A. / Sethofer, S. / Tegley, C.M. / Volak, L.P. / Yang, K. / Lanman, B.A. / Erlanson, D.A. / Cee, V.J.
External linksAcs Med. Chem. Lett. / PubMed:31531201
MethodsX-ray diffraction
Resolution1.65 - 2.31 Å
Structure data

PDB-6p8w:
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6p8x:
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

PDB-6p8y:
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

PDB-6p8z:
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

ChemComp-CA:
Unknown entry

ChemComp-GDP:
GUANOSINE-5'-DIPHOSPHATE / GDP, energy-carrying molecule*YM

ChemComp-O67:
N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide

ChemComp-HOH:
WATER

ChemComp-O5V:
2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide

ChemComp-MG:
Unknown entry

ChemComp-O5Y:
2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide

ChemComp-O5S:
2-[5-chloro-2-cyclopropyl-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-7-methyl-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN/Inhibitor / Inhibitor / GTPase / SIGNALING PROTEIN / SIGNALING PROTEIN-Inhibitor complex

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