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TitleStructure-Based and Knowledge-Informed Design of B-Raf Inhibitors Devoid of Deleterious PXR Binding.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 1552-1566, Year 2022
Publish dateAug 31, 2018 (structure data deposition date)
AuthorsSchneider, M. / Delfosse, V. / Gelin, M. / Grimaldi, M. / Granell, M. / Heriaud, L. / Pons, J.L. / Cohen Gonsaud, M. / Balaguer, P. / Bourguet, W. / Labesse, G.
External linksJ. Med. Chem. / PubMed:34958586
MethodsX-ray diffraction
Resolution2.28 - 2.37 Å
Structure data

PDB-6hj2:
Crystal structure of hPXR in complex with dabrafenib
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-7p3v:
B-Raf V600E structure bound to a new inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

Chemicals

ChemComp-P06:
Dabrafenib / medication, anticancer, inhibitor*YM

ChemComp-IPA:
ISOPROPYL ALCOHOL / alkaloid*YM

ChemComp-HOH:
WATER

ChemComp-5I4:
~{N}-[3-[5-(2-azanylpyrimidin-4-yl)-2-[(3~{S})-morpholin-3-yl]-1,3-thiazol-4-yl]-2-fluoranyl-phenyl]-2,5-bis(fluoranyl)benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / pregnane X receptor anti-cancer drug endocrine disruptor nuclear receptor / ONCOPROTEIN / Inhibitor complex / drug design / domain swapping

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