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TitleInvestigation of 20S-hydroxyvitamin D3 analogs and their 1 alpha-OH derivatives as potent vitamin D receptor agonists with anti-inflammatory activities.
Journal, issue, pagesSci Rep, Vol. 8, Page 1478-1478, Year 2018
Publish dateAug 31, 2017 (structure data deposition date)
AuthorsLin, Z. / Marepally, S.R. / Goh, E.S.Y. / Cheng, C.Y.S. / Janjetovic, Z. / Kim, T.K. / Miller, D.D. / Postlethwaite, A.E. / Slominski, A.T. / Tuckey, R.C. ...Lin, Z. / Marepally, S.R. / Goh, E.S.Y. / Cheng, C.Y.S. / Janjetovic, Z. / Kim, T.K. / Miller, D.D. / Postlethwaite, A.E. / Slominski, A.T. / Tuckey, R.C. / Peluso-Iltis, C. / Rochel, N. / Li, W.
External linksSci Rep / PubMed:29367669
MethodsX-ray diffraction
Resolution2.1 - 2.403 Å
Structure data

PDB-5ow7:
VDR complex
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-5ow9:
Vitamin D receptor complex
Method: X-RAY DIFFRACTION / Resolution: 2.403 Å

PDB-5owd:
Vitamin D receptor complex
Method: X-RAY DIFFRACTION / Resolution: 2.151 Å

Chemicals

ChemComp-AYK:
(3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide

ChemComp-HOH:
WATER

ChemComp-AYT:
(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

ChemComp-B0B:
(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

Source
  • danio rerio (zebrafish)
  • homo sapiens (human)
KeywordsTRANSCRIPTION / Nuclear Receptor / Complex / Vitamin D receptor / vitamin D

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