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[Aba5,14]BTD-2
Authors
Conibear, A.C., Rosengren, K., Daly, N.L., Troiera Henriques, S., Craik, D.J.
Assembly
[Aba5,14]BTD-2, cyclic peptide
Entity
1. [Aba5,14]BTD-2, cyclic peptide (polymer, Thiol state: all disulfide bound), 18 monomers, 2048.537 Da Detail

GVCRXVCRRG VCRXVCRR


Formula weight
2048.537 Da
Entity Connection
peptide 1, disulfide 2 Detail

IDTypeValue orderAtom ID 1Atom ID 2
1disulfidesing1:CYS3:SG1:CYS16:SG
2disulfidesing1:CYS7:SG1:CYS12:SG
3peptidesing1:GLY1:N1:ARG18:C

Source organism
Papio anubis
Exptl. method
solution NMR
Refine. method
simulated annealing, torsion angle dynamics
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 88.9 %, Completeness: 90.7 %, Completeness (bb): 81.3 % Detail

Polymer type: polypeptide(L)

Total1H13C
All90.7 % (147 of 162)100.0 % (96 of 96)77.3 % (51 of 66)
Backbone81.3 % (65 of 80)100.0 % (34 of 34)67.4 % (31 of 46)
Sidechain100.0 % (96 of 96)100.0 % (62 of 62)100.0 % (34 of 34)
Methyl100.0 % (16 of 16)100.0 % (8 of 8)100.0 % (8 of 8)

1. [Aba5,14]BTD-2

GVCRXVCRRG VCRXVCRR

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 0.6 mM, pH 4


#NameIsotope labelingTypeConcentration
1[Aba5,14]BTD-2natural abundance0.6 mM
2DSSnatural abundance10 ug
3H2Onatural abundance90 %
4D2Onatural abundance10 %
Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 0.6 mM, pH 4


#NameIsotope labelingTypeConcentration
5[Aba5,14]BTD-2natural abundance0.6 mM
6DSSnatural abundance10 ug
7D2Onatural abundance100 %

Protein Blocks Logo
Calculated from 20 models in PDB: 2M1P, Strand ID: A Detail


Release date
2013-02-26
Citation
The cyclic cystine ladder in θ-defensins is important for structure and stability, but not antibacterial activity
Conibear, A.C., Rosengren, K., Daly, N.L., Henriques, S., Craik, D.J.
J. Biol. Chem. (2013), 288, 10830-10840, PubMed 23430740 , DOI 10.1074/jbc.M113.451047 ,
Related entities 1. [Aba5,14]BTD-2, cyclic peptide, : 1 : 2 : 5 entities Detail
Experiments performed 5 experiments Detail
NMR combined restraints 5 contents Detail
Keywords cyclic cystine ladder, cyclic peptides, disulfide bond, theta-defensin