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TitleDisruption of a key ligand-H-bond network drives dissociative properties in vamorolone for Duchenne muscular dystrophy treatment.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 117, Page 24285-24293, Year 2020
Publish dateMar 23, 2020 (structure data deposition date)
AuthorsLiu, X. / Wang, Y. / Gutierrez, J.S. / Damsker, J.M. / Nagaraju, K. / Hoffman, E.P. / Ortlund, E.A.
External linksProc. Natl. Acad. Sci. USA / PubMed:32917814
MethodsX-ray diffraction
Resolution1.45 - 1.6 Å
Structure data

PDB-6w9k:
Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with Prednisolone and PGC1a coregulator fragment
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6w9l:
Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with deacetylated deflazacort and PGC1a coregulator fragment
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-6w9m:
Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with vamorolone and SHP coregulator fragment
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

Chemicals

ChemComp-TUA:
prednisolone / hormone*YM

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-TUS:
(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one

ChemComp-TUV:
vamorolone

Source
  • synthetic construct (others)
  • homo sapiens (human)
KeywordsHORMONE / Glucocorticoid Receptor / anti-inflammation drug

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