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Structure paper

TitleDevelopment of Glucose Regulated Protein 94-Selective Inhibitors Based on the BnIm and Radamide Scaffold.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 3471-3488, Year 2016
Publish dateMar 7, 2016 (structure data deposition date)
AuthorsCrowley, V.M. / Khandelwal, A. / Mishra, S. / Stothert, A.R. / Huard, D.J. / Zhao, J. / Muth, A. / Duerfeldt, A.S. / Kizziah, J.L. / Lieberman, R.L. ...Crowley, V.M. / Khandelwal, A. / Mishra, S. / Stothert, A.R. / Huard, D.J. / Zhao, J. / Muth, A. / Duerfeldt, A.S. / Kizziah, J.L. / Lieberman, R.L. / Dickey, C.A. / Blagg, B.S.
External linksJ. Med. Chem. / PubMed:27003516
MethodsX-ray diffraction
Resolution2.6 Å
Structure data

PDB-5in9:
Crystal structure of Grp94 bound to methyl 3-chloro-2-(2-(1-((5-chlorofuran-2-yl)methyl)-1H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate, an inhibitor based on the BnIm and Radamide scaffolds.
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-GOL:
GLYCEROL

ChemComp-6C0:
methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate

ChemComp-HOH:
WATER

Source
  • canis lupus familiaris (dog)
KeywordsCHAPERONE/INHIBITOR / cation-pi interaction / BnIm and Radamide scaffold-based inhibitor / ATP binding site / CHAPERONE-INHIBITOR complex

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