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Structure paper

TitleDrugging an undruggable pocket on KRAS.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 116, Page 15823-15829, Year 2019
Publish dateMay 16, 2018 (structure data deposition date)
AuthorsKessler, D. / Gmachl, M. / Mantoulidis, A. / Martin, L.J. / Zoephel, A. / Mayer, M. / Gollner, A. / Covini, D. / Fischer, S. / Gerstberger, T. ...Kessler, D. / Gmachl, M. / Mantoulidis, A. / Martin, L.J. / Zoephel, A. / Mayer, M. / Gollner, A. / Covini, D. / Fischer, S. / Gerstberger, T. / Gmaschitz, T. / Goodwin, C. / Greb, P. / Haring, D. / Hela, W. / Hoffmann, J. / Karolyi-Oezguer, J. / Knesl, P. / Kornigg, S. / Koegl, M. / Kousek, R. / Lamarre, L. / Moser, F. / Munico-Martinez, S. / Peinsipp, C. / Phan, J. / Rinnenthal, J. / Sai, J. / Salamon, C. / Scherbantin, Y. / Schipany, K. / Schnitzer, R. / Schrenk, A. / Sharps, B. / Siszler, G. / Sun, Q. / Waterson, A. / Wolkerstorfer, B. / Zeeb, M. / Pearson, M. / Fesik, S.W. / McConnell, D.B.
External linksProc. Natl. Acad. Sci. USA / PubMed:31332011
MethodsX-ray diffraction
Resolution1.499 - 1.761 Å
Structure data

PDB-6gj5:
CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15
Method: X-RAY DIFFRACTION / Resolution: 1.499 Å

PDB-6gj6:
CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18
Method: X-RAY DIFFRACTION / Resolution: 1.761 Å

PDB-6gj7:
CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-6gj8:
CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

ChemComp-GCP:
PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER / GMP-PCP, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

ChemComp-F0N:
(3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one

ChemComp-HOH:
WATER

ChemComp-NO3:
NITRATE ION

ChemComp-EZZ:
(3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one

ChemComp-F0B:
(3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one

ChemComp-F0K:
(3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / KRAS 4B / K-RAS 2 / KI-RAS / C-K-RAS / C-KI-RAS / GTPASE KRAS

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