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Structure paper

TitleSurface Probing by Fragment-Based Screening and Computational Methods Identifies Ligandable Pockets on the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 7387-7393, Year 2018
Publish dateMay 27, 2018 (structure data deposition date)
AuthorsLucas, X. / Van Molle, I. / Ciulli, A.
External linksJ. Med. Chem. / PubMed:30040896
MethodsX-ray diffraction
Resolution1.75 - 2.755 Å
Structure data

PDB-6gmn:
pVHL:EloB:EloC in complex with methyl 4H-furo[3,2-b]pyrrole-5-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-6gmq:
pVHL:EloB:EloC in complex with (4-(1H-pyrrol-1-yl)phenyl)methanol
Method: X-RAY DIFFRACTION / Resolution: 2.755 Å

PDB-6gmr:
pVHL:EloB:EloC in complex with (4-(1H-pyrrol-1-yl)phenyl)methanol
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-6gmx:
pVHL:EloB:EloC in complex with 6-chlorothiochroman-4-one
Method: X-RAY DIFFRACTION / Resolution: 2.533 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-F4E:
methyl 4~{H}-furo[3,2-b]pyrrole-5-carboxylate

ChemComp-HOH:
WATER

ChemComp-F4K:
(4-pyrrol-1-ylphenyl)methanol

ChemComp-IPA:
ISOPROPYL ALCOHOL / alkaloid*YM

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-F7B:
6-chloranyl-2,3-dihydrothiochromen-4-one

Source
  • homo sapiens (human)
KeywordsONCOPROTEIN / E3 ubiquitin ligase / tumor supressor / PROTAC / fragment-based drug discovery / LIGASE / von Hippel Lindau tumor supressor / PROTOC

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