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Structure paper

TitleA Novel Decalin-Based Bicyclic Scaffold for FKBP51-Selective Ligands.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 231-240, Year 2020
Publish dateJul 16, 2019 (structure data deposition date)
AuthorsFeng, X. / Sippel, C. / Knaup, F.H. / Bracher, A. / Staibano, S. / Romano, M.F. / Hausch, F.
External linksJ. Med. Chem. / PubMed:31800244
MethodsX-ray diffraction
Resolution2.05 Å
Structure data

PDB-6saf:
The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-L2Q:
[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsCHAPERONE / Fk-506 binding domain / Hsp90 cochaperone / immunophiline / peptidyl-prolyl isomerase / ligand selectivity

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