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Structure paper

TitleDiscovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate RAS Signaling.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 6002-6017, Year 2018
Publish dateDec 13, 2017 (structure data deposition date)
AuthorsAbbott, J.R. / Hodges, T.R. / Daniels, R.N. / Patel, P.A. / Kennedy, J.P. / Howes, J.E. / Akan, D.T. / Burns, M.C. / Sai, J. / Sobolik, T. ...Abbott, J.R. / Hodges, T.R. / Daniels, R.N. / Patel, P.A. / Kennedy, J.P. / Howes, J.E. / Akan, D.T. / Burns, M.C. / Sai, J. / Sobolik, T. / Beesetty, Y. / Lee, T. / Rossanese, O.W. / Phan, J. / Waterson, A.G. / Fesik, S.W.
External linksJ. Med. Chem. / PubMed:29856609
MethodsX-ray diffraction
Resolution1.746 - 1.799 Å
Structure data

PDB-6bvi:
Ras:SOS:Ras in complex with a small molecule activator
Method: X-RAY DIFFRACTION / Resolution: 1.746 Å

PDB-6bvj:
Ras:SOS:Ras in complex with a small molecule activator
Method: X-RAY DIFFRACTION / Resolution: 1.747 Å

PDB-6bvk:
Ras:SOS:Ras in complex with a small molecule activator
Method: X-RAY DIFFRACTION / Resolution: 1.799 Å

PDB-6bvl:
Ras:SOS:Ras in complex with a small molecule activator
Method: X-RAY DIFFRACTION / Resolution: 1.748 Å

PDB-6bvm:
Ras:SOS:Ras in complex with a small molecule activator
Method: X-RAY DIFFRACTION / Resolution: 1.796 Å

Chemicals

ChemComp-GNP:
PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER / GppNHp, GMPPNP, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

ChemComp-EC4:
6-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide

ChemComp-FMT:
FORMIC ACID

ChemComp-GOL:
GLYCEROL

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-EAS:
5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide

ChemComp-EAV:
N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-6-methyl-L-tryptophanamide

ChemComp-EBY:
N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-5-methyl-L-tryptophanamide

ChemComp-EBV:
(2S)-2-amino-1-[(3aR,6aS)-5-[(5-chloro-1H-indol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-(1H-indol-3-yl)propan-1-one

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / Ras / SOS / inhibitor / ONCOPROTEIN / Protein-protein complex / MAPK

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