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Structure paper

TitleRapid, Structure-Based Exploration of Pipecolic Acid Amides as Novel Selective Antagonists of the FK506-Binding Protein 51.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 2410-2422, Year 2016
Publish dateSep 1, 2015 (structure data deposition date)
AuthorsGaali, S. / Feng, X. / Hahle, A. / Sippel, C. / Bracher, A. / Hausch, F.
External linksJ. Med. Chem. / PubMed:26954324
MethodsX-ray diffraction
Resolution1.3 - 1.65 Å
Structure data

PDB-5diu:
The Fk1 domain of FKBP51 in complex with the new synthetic ligand 2-(3-((R)-1-((S)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamido)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-5div:
The Fk1 domain of FKBP51 in complex with the new synthetic ligand (S)-N-(1-carbamoylcyclopentyl)-1-((S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl)piperidine-2-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

ChemComp-5BG:
{3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid

ChemComp-HOH:
WATER

ChemComp-5BH:
(2S)-N-(1-carbamoylcyclopentyl)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxamide

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

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