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TitleDiscovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 774-781, Year 2024
Publish dateJun 13, 2023 (structure data deposition date)
AuthorsSmith, C.R. / Chen, D. / Christensen, J.G. / Coulombe, R. / Fethiere, J. / Gunn, R.J. / Hollander, J. / Jones, B. / Ketcham, J.M. / Khare, S. ...Smith, C.R. / Chen, D. / Christensen, J.G. / Coulombe, R. / Fethiere, J. / Gunn, R.J. / Hollander, J. / Jones, B. / Ketcham, J.M. / Khare, S. / Kuehler, J. / Lawson, J.D. / Marx, M.A. / Olson, P. / Pearson, K.E. / Ren, C. / Tsagris, D. / Ulaganathan, T. / Van't Veer, I. / Wang, X. / Ivetac, A.
External linksJ. Med. Chem. / PubMed:38156904
MethodsX-ray diffraction
Resolution1.6 - 2.73 Å
Structure data

PDB-8t5g:
SOS2 co-crystal structure with fragment bound (compound 12)
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-8t5m:
SOS2 crystal structure with fragment bound (compound 14)
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-8t5r:
SOS2 crystal structure with fragment bound (compound 13)
Method: X-RAY DIFFRACTION / Resolution: 2.12 Å

PDB-8uc9:
SOS2 co-crystal structure with fragment bound (compound 9)
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

PDB-8uf2:
Apo SOS2 crystal structure in P1 space group
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-8uh0:
SOS2 co-crystal structure with fragment bound (compound 10)
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-SO4:
SULFATE ION

ChemComp-THA:
TACRINE / inhibitor, agonist*YM

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-YIF:
4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol

ChemComp-6LH:
4-(aminomethyl)benzene-1-sulfonamide / medication, antibiotic*YM

ChemComp-QBC:
7-chloroquinolin-4-amine

ChemComp-WRN:
8-hydroxyquinoline-2-carbonitrile

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / SOS2 / Nucleotide Exchange Factor / GEF / KRAS / RAS / Fragment screening / FBLD

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