The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22
Multi target ensemble based virtual screening yields novel allosteric KRAS inhibitors at high success rate
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLV REIRKHKEK
0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM nature abundance sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 95% H2O/5% D2O
25 mM sodium phosphate, 50 mM NaCl, 5 mM MgCl2, 5 mM d10 DTT, and 10 microM DSS, 95% H2O/5% D2O.
0.8 mM [U-99% 13C; U-99% 15N] KRas, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 100% D2O
25 mM sodium phosphate, 50 mM NaCl, 5 mM MgCl2, 5 mM d10 DTT, and 10 microM DSS, 99.99% D2O.
Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
KRas, allosteric inhibitor, drug discovery, HADDOCK, TRANSFERASE-TRANSFERASE inhibitor complex, Signaling Protein-Inhibitor complex