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TitleMulti target ensemble based virtual screening yields novel allosteric KRAS inhibitors at high success rate
Journal, issue, pagesChemical Biology & Drug Design, Vol. 94, Page 1441-1456, Year 2019
Publish dateDec 4, 2019 (structure data deposition date)
AuthorsGupta, A.K. / Wang, X. / Pagba, C.V. / Prakash, P. / Putkey, J.P. / Gorfe, A.A.
External linksChemical Biology & Drug Design / PubMed:30903639
MethodsNMR (solution)
Structure data

PDB-6v5l:
The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22
Method: SOLUTION NMR

Chemicals

ChemComp-GDP:
GUANOSINE-5'-DIPHOSPHATE / GDP, energy-carrying molecule*YM

ChemComp-MG:
Unknown entry

ChemComp-QPD:
(2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide

Source
  • homo sapiens (human)
KeywordsSignaling Protein/Inhibitor / KRas / allosteric inhibitor / drug discovery / HADDOCK / TRANSFERASE-TRANSFERASE inhibitor complex / Signaling Protein-Inhibitor complex

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