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Structure paper

TitleSelective inhibitors of the FK506-binding protein 51 by induced fit.
Journal, issue, pagesNat. Chem. Biol., Vol. 11, Page 33-37, Year 2015
Publish dateJun 30, 2014 (structure data deposition date)
AuthorsGaali, S. / Kirschner, A. / Cuboni, S. / Hartmann, J. / Kozany, C. / Balsevich, G. / Namendorf, C. / Fernandez-Vizarra, P. / Sippel, C. / Zannas, A.S. ...Gaali, S. / Kirschner, A. / Cuboni, S. / Hartmann, J. / Kozany, C. / Balsevich, G. / Namendorf, C. / Fernandez-Vizarra, P. / Sippel, C. / Zannas, A.S. / Draenert, R. / Binder, E.B. / Almeida, O.F. / Ruhter, G. / Uhr, M. / Schmidt, M.V. / Touma, C. / Bracher, A. / Hausch, F.
External linksNat. Chem. Biol. / PubMed:25436518
MethodsX-ray diffraction
Resolution1.25 - 3.003 Å
Structure data

PDB-4tw6:
The Fk1 domain of FKBP51 in complex with iFit1
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-4tw7:
The Fk1 domain of FKBP51 in complex with iFit4
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-4tw8:
The Fk1-Fk2 domains of FKBP52 in complex with iFit-FL
Method: X-RAY DIFFRACTION / Resolution: 3.003 Å

Chemicals

ChemComp-37L:
(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid

ChemComp-GOL:
GLYCEROL

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-37K:
(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

ChemComp-37M:
2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

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

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