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Structure paper

TitleChemically Linked Vemurafenib Inhibitors Promote an Inactive BRAF(V600E) Conformation.
Journal, issue, pagesAcs Chem. Biol., Vol. 11, Page 2876-2888, Year 2016
Publish dateMay 6, 2016 (structure data deposition date)
AuthorsGrasso, M. / Estrada, M.A. / Ventocilla, C. / Samanta, M. / Maksimoska, J. / Villanueva, J. / Winkler, J.D. / Marmorstein, R.
External linksAcs Chem. Biol. / PubMed:27571413
MethodsX-ray diffraction
Resolution2.19 - 2.702 Å
Structure data

PDB-5jrq:
BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-6-VEM
Method: X-RAY DIFFRACTION / Resolution: 2.287 Å

PDB-5jsm:
BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-3-VEM
Method: X-RAY DIFFRACTION / Resolution: 2.19 Å

PDB-5jt2:
BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-BISAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.702 Å

Chemicals

ChemComp-6N9:
N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide

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

ChemComp-GOL:
GLYCEROL

ChemComp-TMA:
TETRAMETHYLAMMONIUM ION

ChemComp-HOH:
WATER

ChemComp-BEN:
BENZAMIDINE

ChemComp-EOH:
ETHANOL

ChemComp-6NB:
N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)

ChemComp-CL:
Unknown entry

ChemComp-6NC:
2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE inhibitor / kinase / dimer / TRANSFERASE-TRANSFERASE inhibitor complex

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