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Structure paper

TitleAnchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Journal, issue, pagesNat Commun, Vol. 12, Page 3384-3384, Year 2021
Publish dateApr 8, 2020 (structure data deposition date)
AuthorsHosseinzadeh, P. / Watson, P.R. / Craven, T.W. / Li, X. / Rettie, S. / Pardo-Avila, F. / Bera, A.K. / Mulligan, V.K. / Lu, P. / Ford, A.S. ...Hosseinzadeh, P. / Watson, P.R. / Craven, T.W. / Li, X. / Rettie, S. / Pardo-Avila, F. / Bera, A.K. / Mulligan, V.K. / Lu, P. / Ford, A.S. / Weitzner, B.D. / Stewart, L.J. / Moyer, A.P. / Di Piazza, M. / Whalen, J.G. / Greisen, P.J. / Christianson, D.W. / Baker, D.
External linksNat Commun / PubMed:34099674
MethodsX-ray diffraction
Resolution1.54 - 2.9 Å
Structure data

PDB-6whn:
Histone deacetylases complex with peptide macrocycles
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-6who:
Histone deacetylases complex with peptide macrocycles
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6whq:
Histone deacetylases complex with peptide macrocycles
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-6whz:
Histone deacetylases complex with peptide macrocycles
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-6wi3:
Histone deacetylases complex with peptide macrocycles
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-6wsj:
Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with cyclopeptide des4.3.1
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-NHE:
2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID / pH buffer*YM

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-HOH:
WATER

ChemComp-K:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
  • synthetic construct (others)
  • danio rerio (zebrafish)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Anchor extension / de novo design macrocycles / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex / histone deacetylases / histone deacetylase / inhibitor / metallohydrolase

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