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Structure paper

TitleIdentification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 6679-6693, Year 2020
Publish dateOct 28, 2019 (structure data deposition date)
AuthorsFell, J.B. / Fischer, J.P. / Baer, B.R. / Blake, J.F. / Bouhana, K. / Briere, D.M. / Brown, K.D. / Burgess, L.E. / Burns, A.C. / Burkard, M.R. ...Fell, J.B. / Fischer, J.P. / Baer, B.R. / Blake, J.F. / Bouhana, K. / Briere, D.M. / Brown, K.D. / Burgess, L.E. / Burns, A.C. / Burkard, M.R. / Chiang, H. / Chicarelli, M.J. / Cook, A.W. / Gaudino, J.J. / Hallin, J. / Hanson, L. / Hartley, D.P. / Hicken, E.J. / Hingorani, G.P. / Hinklin, R.J. / Mejia, M.J. / Olson, P. / Otten, J.N. / Rhodes, S.P. / Rodriguez, M.E. / Savechenkov, P. / Smith, D.J. / Sudhakar, N. / Sullivan, F.X. / Tang, T.P. / Vigers, G.P. / Wollenberg, L. / Christensen, J.G. / Marx, M.A.
External linksJ. Med. Chem. / PubMed:32250617
MethodsX-ray diffraction
Resolution1.94 - 2.27 Å
Structure data

PDB-6usx:
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-6usz:
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-6ut0:
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

Chemicals

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

ChemComp-MG:
Unknown entry

ChemComp-M1R:
1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

ChemComp-HOH:
WATER

ChemComp-QH4:
{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile

ChemComp-M1X:
{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / Hydrolase inhibitor / HYDROLASE / HYDROLASE-INHIBITOR complex

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