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Solution structure of de novo macrocycle design8.2
Authors
Shortridge, M.D., Hosseinzadeh, P., Pardo-Avila, F., Varani, G., Baker, B.
Assembly
(DAR)Q(DPR)(DGN)R(DGL)PQ
Entity
1. (DAR)Q(DPR)(DGN)R(DGL)PQ (polymer, Thiol state: not present), 8 monomers, 1039.124 Da Detail

XQXXRXPQ


Formula weight
1039.124 Da
Source organism
Homo sapiens
Exptl. method
solution NMR
Refine. method
molecular dynamics
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 50.0 %, Completeness: 100.0 %, Completeness (bb): 100.0 % Detail

Polymer type: polypeptide(L)

Total1H15N
All100.0 % (37 of 37)100.0 % (32 of 32)100.0 % (5 of 5)
Backbone100.0 % (10 of 10)100.0 % (7 of 7)100.0 % (3 of 3)
Sidechain100.0 % (27 of 27)100.0 % (25 of 25)100.0 % (2 of 2)

1. entity 1

XQXXRXPQ

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 5.5, Details 5 mg/mL Design8.2, 5 % [U-2H] glycerol, 90% H2O/10% D2O


#NameIsotope labelingTypeConcentration
1Design8.2natural abundance5 mg/mL
2glycerol[U-2H]5 %

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


Release date
2017-12-20
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 3 experiments Detail
NMR combined restraints 3 contents Detail
Keywords DE NOVO PROTEIN, de novo, macrocycle