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Structure paper

TitleOne Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 6569-6580, Year 2021
Publish dateNov 5, 2020 (structure data deposition date)
AuthorsRamharter, J. / Kessler, D. / Ettmayer, P. / Hofmann, M.H. / Gerstberger, T. / Gmachl, M. / Wunberg, T. / Kofink, C. / Sanderson, M. / Arnhof, H. ...Ramharter, J. / Kessler, D. / Ettmayer, P. / Hofmann, M.H. / Gerstberger, T. / Gmachl, M. / Wunberg, T. / Kofink, C. / Sanderson, M. / Arnhof, H. / Bader, G. / Rumpel, K. / Zophel, A. / Schnitzer, R. / Bottcher, J. / O'Connell, J.C. / Mendes, R.L. / Richard, D. / Pototschnig, N. / Weiner, I. / Hela, W. / Hauer, K. / Haering, D. / Lamarre, L. / Wolkerstorfer, B. / Salamon, C. / Werni, P. / Munico-Martinez, S. / Meyer, R. / Kennedy, M.D. / Kraut, N. / McConnell, D.B.
External linksJ. Med. Chem. / PubMed:33719426
MethodsX-ray diffraction
Resolution1.718 - 2.28 Å
Structure data

PDB-7avi:
Crystal structure of SOS1 in complex with compound 2
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-7avl:
Crystal structure of SOS1 in complex with compound 4
Method: X-RAY DIFFRACTION / Resolution: 1.718 Å

PDB-7avs:
Crystal structure of SOS1 in complex with compound 6
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-7avt:
Crystal structure of SOS1 in complex with compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-7avu:
Crystal structure of SOS1 in complex with compound 8
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7avv:
Crystal structure of SOS1 in complex with compound 9
Method: X-RAY DIFFRACTION / Resolution: 2.12 Å

Chemicals

ChemComp-S2Q:
3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide

ChemComp-HOH:
WATER

ChemComp-IMD:
IMIDAZOLE

ChemComp-S2Z:
6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine

ChemComp-S3Q:
6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

ChemComp-S3T:
~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine

ChemComp-S3Z:
~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine

ChemComp-S2W:
~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine

Source
  • homo sapiens (human)
KeywordsPROTEIN BINDING / RasGEF

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