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BMRB: 34222


34222
6FCE
NMR ensemble of Macrocyclic Peptidomimetic Containing Constrained a,a-dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors
Authors
Brancaccio, D., Carotenuto, A., Grieco, P., Merlino, F., Zhou, Y., Cai, M., Yousif, A.M., Di Maro, S., Novellino, E., Hruby, V.J.
Assembly
ACP-HIS-DPHE-ARG-TRP-ASP-NH2
Entity
1. ACP-HIS-DPHE-ARG-TRP-ASP-NH2 (polymer, Thiol state: not present), 7 monomers, 868.9604 Da Detail

XHXRWDX


Formula weight
868.9604 Da
Source organism
Escherichia coli BL21(DE3)
Exptl. method
solution NMR
Refine. method
simulated annealing
Data set
assigned_chemical_shifts, spectral_peak_list
Chem. Shift Complete
Sequence coverage: 57.1 %, Completeness: 100.0 %, Completeness (bb): 100.0 % Detail
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Polymer type: polypeptide(L)

Total1H
All100.0 % (29 of 29)100.0 % (29 of 29)
Backbone100.0 % (8 of 8)100.0 % (8 of 8)
Sidechain100.0 % (21 of 21)100.0 % (21 of 21)
Aromatic100.0 % (8 of 8)100.0 % (8 of 8)

1. entity 1

XHXRWDX

Show sample condition
Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.5, Details 2.0 mM Peptide, 10 % v/v [U-99% 2H] D2O, 0.1 mM TSP, 200 mM [U-100% 2H] DPC, 90% H2O/10% D2O


#NameIsotope labelingTypeConcentration
1Peptidenatural abundance2.0 mM
2D2O[U-99% 2H]10 % v/v
3TSPnatural abundance0.1 mM
4DPC[U-100% 2H]200 mM

Protein Blocks Logo
Calculated from 10 models in PDB: 6FCE, Strand ID: A Detail

Release date
2017-12-21
Citation
Development of Macrocyclic Peptidomimetics Containing Constrained α,α-Dialkylated Amino Acids with Potent and Selective Activity at Human Melanocortin Receptors
Merlino, F., Zhou, Y., Cai, M., Carotenuto, A., Yousif, A.M., Brancaccio, D., Di Maro, S., Zappavigna, S., Limatola, A., Novellino, E., Grieco, P., Hruby, V.J.
J. Med. Chem. (2018), 61, 4263-4269, PubMed 29660981 , DOI 10.1021/acs.jmedchem.8b00488 ,
Experiments performed 4 experiments Detail
NMR combined restraints 3 contents Detail
Keywords Amino acid, Melanocortin, Peptidomimetics, de novo protein, dialkylated