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Structure paper

TitlePotent and Selective Covalent Quinazoline Inhibitors of KRAS G12C.
Journal, issue, pagesCell Chem Biol, Vol. 24, Page 1005-1016.e3, Year 2017
Publish dateMar 23, 2017 (structure data deposition date)
AuthorsZeng, M. / Lu, J. / Li, L. / Feru, F. / Quan, C. / Gero, T.W. / Ficarro, S.B. / Xiong, Y. / Ambrogio, C. / Paranal, R.M. ...Zeng, M. / Lu, J. / Li, L. / Feru, F. / Quan, C. / Gero, T.W. / Ficarro, S.B. / Xiong, Y. / Ambrogio, C. / Paranal, R.M. / Catalano, M. / Shao, J. / Wong, K.K. / Marto, J.A. / Fischer, E.S. / Janne, P.A. / Scott, D.A. / Westover, K.D. / Gray, N.S.
External linksCell Chem Biol / PubMed:28781124
MethodsX-ray diffraction
Resolution1.56 - 1.981 Å
Structure data

PDB-5v9l:
KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder
Method: X-RAY DIFFRACTION / Resolution: 1.981 Å

PDB-5v9o:
KRAS G12C inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.56 Å

Chemicals

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

ChemComp-MG:
Unknown entry

ChemComp-91D:
N~3~-[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide

ChemComp-HOH:
WATER

ChemComp-91G:
N~3~-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]-N,N-dimethyl-beta-alaninamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE inhibitor / KRAS mutant inhibitor / HYDROLASE-HYDROLASE inhibitor complex

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