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BMRB: 31000

Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching
Authors
Ramelot, T.A., Tejero, R., Montelione, G.T.
Assembly
DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Entity
1. DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU (polymer, Thiol state: not present), 8 monomers, 891.1890 × 2 Da Detail

XXXLXXXL


Total weight
1782.378 Da
Max. entity weight
891.189 Da
Source organism
synthetic construct
Exptl. method
solution NMR
Data set
assigned_chemical_shifts, spectral_peak_list
Chem. Shift Complete
Sequence coverage: 12.5 %, Completeness: 46.4 %, Completeness (bb): 41.7 % Detail
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Polymer type: polypeptide(D)

Total1H13C15N
All46.4 % (13 of 28)50.0 % (7 of 14)41.7 % (5 of 12)50.0 % (1 of 2)
Backbone41.7 % (5 of 12)50.0 % (2 of 4)33.3 % (2 of 6)50.0 % (1 of 2)
Sidechain50.0 % (9 of 18)50.0 % (5 of 10)50.0 % (4 of 8)
Methyl50.0 % (4 of 8)50.0 % (2 of 4)50.0 % (2 of 4)

1. entity 1

XXXLXXXL

Show sample condition
Sample #1

Solvent system 50% H2O / 50% DMSO, Pressure 1 atm, Temperature 293 (±1) K, pH 0.0, Details 6 mg/L peptide, 0.03 % TMS, 50% H2O / 50% DMSO


#NameIsotope labelingTypeConcentration
1peptidenatural abundance6 (±2.0) mg/L
2TMSnatural abundance0.03 (±0.003) %
Sample #2

Solvent system 50% D2O/50% DMSO, Pressure 1 atm, Temperature 293 (±1) K, pH 0.0, Details 6 mg/mL peptide, 0.03 % TMS, 50% D2O/50% DMSO


#NameIsotope labelingTypeConcentration
3peptidenatural abundance6 (±2.0) mg/mL
4TMSnatural abundance0.03 (±0.003) %

Release date
2022-04-17
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: 31019 released on 2022-05-24
    Title Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching (B-TC conformation)
  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: 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 11 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