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BMRB: 31019

Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching (B-TC conformation)
Authors
Ramelot, T.A., Tejero, R., Montelione, G.T.
Assembly
DPR-MAA-ALA-DVA-MLE-LEU-LEU-PRO-DLE
Entity
1. DPR-MAA-ALA-DVA-MLE-LEU-LEU-PRO-DLE (polymer, Thiol state: not present), 9 monomers, 934.2148 Da Detail

XXAXXLLPX


Formula weight
934.2148 Da
Source organism
synthetic construct
Exptl. method
solution NMR
Data set
assigned_chemical_shifts, spectral_peak_list
Chem. Shift Complete
Sequence coverage: 44.4 %, Completeness: 93.6 %, Completeness (bb): 86.4 % Detail
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Polymer type: polypeptide(L)

Total1H13C15N
All93.6 % (44 of 47)100.0 % (24 of 24)90.0 % (18 of 20)66.7 % (2 of 3)
Backbone86.4 % (19 of 22)100.0 % (7 of 7)83.3 % (10 of 12)66.7 % (2 of 3)
Sidechain100.0 % (29 of 29)100.0 % (17 of 17)100.0 % (12 of 12)
Methyl100.0 % (10 of 10)100.0 % (5 of 5)100.0 % (5 of 5)

1. entity 1

XXAXXLLPX

Show sample condition
Sample

Solvent system chloroform, Pressure 1 (±0.1) atm, Temperature 293 (±1) K, pH 0.0, Details 6 mg/mL peptide, 0.03 % TMS, chloroform


#NameIsotope labelingTypeConcentration
1peptidenatural abundance6 mg/mL
2TMSnatural abundance0.03 %

Release date
2022-05-24
Citation
Accurate de novo design of membrane-traversing macrocycles
Bhardwaj, G., O'Connor, J., Rettie, S., Huang, Y.H., Ramelot, T.A., Mulligan, V.K., Alpkilic, G.G., Palmer, J., Bera, A.K., Bick, M., Di Piazza, M., Li, X., Hosseinzadeh, P., Craven, T.W., Tejero, R., Lauko, A., Choi, R., Glynn, C., Dong, L.L., Griffin, R., van Voorhis, W., Rodriguez, J., Stewart, L., Montelione, G.T., Craik, D., Baker, D.
Cell (2022), 185, 3520-3532, PubMed 36041435 , DOI 10.1016/j.cell.2022.07.019 ,
Entries sharing articles BMRB: 10 entries Detail
  BMRB: 31021 released on 2022-05-24
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (B-CT conformation)
  BMRB: 31022 released on 2022-05-24
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching (CC conformation, 50%)
  BMRB: 31023 released on 2022-05-24
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching (TC conformation, 53%)
  BMRB: 30997 released on 2022-04-17
    Title Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in d6-DMSO with cis/trans switching
  BMRB: 30998 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching
  BMRB: 30999 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in d6-DMSO with cis/trans switching
  BMRB: 31000 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching
  BMRB: 31001 released on 2022-04-17
    Title Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching
  BMRB: 31002 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in CDCl3 with cis/trans switching
  BMRB: 31003 released on 2022-04-17
    Title Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching
Experiments performed 9 experiments Detail
Chemical shift validation 3 contents Detail
Keywords DE NOVO PROTEIN, cis/trans, cyclic peptide, de novo design, membrane permeability, non natural amino acids, switch peptides