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TitleExploiting Solvent Exposed Salt-Bridge Interactions for the Discovery of Potent Inhibitors of SOS1 Using Free-Energy Perturbation Simulations.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 16, Page 444-453, Year 2025
Publish dateDec 16, 2024 (structure data deposition date)
AuthorsLeffler, A.E. / Houang, E.M. / Gray, F. / Placzek, A.T. / Ruvinsky, A.M. / Bell, J.A. / Wang, H. / Sun, S. / Svensson, M. / Greenwood, J.R. ...Leffler, A.E. / Houang, E.M. / Gray, F. / Placzek, A.T. / Ruvinsky, A.M. / Bell, J.A. / Wang, H. / Sun, S. / Svensson, M. / Greenwood, J.R. / Frye, L.L. / Igawa, H. / Atsriku, C. / Levinson, A.M.
External linksAcs Med. Chem. Lett. / PubMed:40104782
MethodsX-ray diffraction
Resolution2.17 - 2.62 Å
Structure data

PDB-9mjl:
SOS1 IN COMPLEX WITH AN INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 2.62 Å

PDB-9mjm:
SOS1 IN COMPLEX WITH AN INHIBITOR
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

Chemicals


PDB Unreleased entry

PDB-1bme: Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

PDB-1bmd:
DETERMINANTS OF PROTEIN THERMOSTABILITY OBSERVED IN THE 1.9 ANGSTROMS CRYSTAL STRUCTURE OF MALATE DEHYDROGENASE FROM THE THERMOPHILIC BACTERIUM THERMUS FLAVUS

ChemComp-IMD:
IMIDAZOLE

Source
  • homo sapiens (human)
KeywordsONCOPROTEIN / ONCOLOGY / EXCHANGE FACTOR / PROTEIN-LIGAND COMPLEX

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