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Structure paper

TitleTargeting KRAS Mutant Cancers via Combination Treatment: Discovery of a 5-Fluoro-4-(3 H )-quinazolinone Aryl Urea pan-RAF Kinase Inhibitor.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 3940-3955, Year 2021
Publish dateJun 28, 2020 (structure data deposition date)
AuthorsHuestis, M.P. / Dela Cruz, D. / DiPasquale, A.G. / Durk, M.R. / Eigenbrot, C. / Gibbons, P. / Gobbi, A. / Hunsaker, T.L. / La, H. / Leung, D.H. ...Huestis, M.P. / Dela Cruz, D. / DiPasquale, A.G. / Durk, M.R. / Eigenbrot, C. / Gibbons, P. / Gobbi, A. / Hunsaker, T.L. / La, H. / Leung, D.H. / Liu, W. / Malek, S. / Merchant, M. / Moffat, J.G. / Muli, C.S. / Orr, C.J. / Parr, B.T. / Shanahan, F. / Sneeringer, C.J. / Wang, W. / Yen, I. / Yin, J. / Siu, M. / Rudolph, J.
External linksJ. Med. Chem. / PubMed:33780623
MethodsX-ray diffraction
Resolution1.93 - 2.493 Å
Structure data

PDB-6xlo:
Crystal structure of bRaf in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.493 Å

PDB-7k0v:
Crystal structure of bRaf in complex with inhibitor GNE-0749
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

Chemicals

ChemComp-V5J:
3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide

ChemComp-IOD:
IODIDE ION

ChemComp-HOH:
WATER

ChemComp-VQP:
N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Kinase / inhibitor / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex

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