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Solution structure of de novo macrocycle Design8.1
Authors
Shortridge, M.D., Hosseinzadeh, P., Pardo-Avila, F., Varani, G., Baker, D.
Assembly
DDPT(DPR)(DAR)Q(DGN)
Entity
1. DDPT(DPR)(DAR)Q(DGN) (polymer, Thiol state: not present), 8 monomers, 956.9750 Da Detail

DDPTXXQX


Formula weight
956.975 Da
Source organism
Homo sapiens
Exptl. method
solution NMR
Refine. method
molecular dynamics
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 62.5 %, Completeness: 90.2 %, Completeness (bb): 82.1 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All90.2 % (46 of 51)100.0 % (27 of 27)73.7 % (14 of 19)100.0 % (5 of 5)
Backbone82.1 % (23 of 28)100.0 % (9 of 9)66.7 % (10 of 15)100.0 % (4 of 4)
Sidechain100.0 % (28 of 28)100.0 % (18 of 18)100.0 % (9 of 9)100.0 % (1 of 1)
Methyl100.0 % (2 of 2)100.0 % (1 of 1)100.0 % (1 of 1)

1. entity 1

DDPTXXQX

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 5.5, Details 5 mg/mL unlabeled peptide, 5 % v/v [U-2H] glycerol, 90% H2O/10% D2O


#NameIsotope labelingTypeConcentration
1peptidenatural abundance5 mg/mL
2glycerol[U-2H]5 % v/v

Protein Blocks Logo
Calculated from 20 models in PDB: 6BE7, Strand ID: A Detail


Release date
2018-01-01
Citation
Comprehensive computational design of ordered peptide macrocycles
Hosseinzadeh, P., Bhardwaj, G., Mulligan, V.K., Shortridge, M.D., Craven, T.W., Pardo-Avila, F., Rettie, S.A., Kim, D.E., Silva, D.A., Ibrahim, Y.M., Webb, I.K., Cort, J.R., Adkins, J.N., Varani, G., Baker, D.
Science (2017), 358, 1461-1466, PubMed 29242347 , DOI 10.1126/science.aap7577 ,
Experiments performed 4 experiments Detail
NMR combined restraints 3 contents Detail
Keywords DE NOVO PROTEIN, design, macrocycle