BMRB Entry 18875
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18875
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Title: [Aba5,14]BTD-2 PubMed: 23430740
Deposition date: 2012-12-04 Original release date: 2013-02-27
Authors: Conibear, Anne; Rosengren, K. Johan; Daly, Norelle; Troiera Henriques, Sonia; Craik, David
Citation: Conibear, Anne; Rosengren, K. Johan; Daly, Norelle; Henriques, Sonia Troeira; Craik, David. "The Cyclic Cystine Ladder in -Defensins Is Important for Structure and Stability, but Not Antibacterial Activity." J. Biol. Chem. 288, 10830-10840 (2013).
Assembly members:
[Aba5,14]BTD-2, polymer, 18 residues, 1884.371 Da.
Natural source: Common Name: Olive Baboon Taxonomy ID: 9555 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Papio anubis
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
[Aba5,14]BTD-2: GVCRXVCRRGVCRXVCRR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 54 |
| 1H chemical shifts | 122 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | [Aba5,14]BTD-2 | 1 |
Entities:
Entity 1, [Aba5,14]BTD-2 18 residues - 1884.371 Da.
This is a head-to-tail cyclic peptide with a peptide bond between Arg18 and Gly1. Residues 5 and 14 are alpha-aminobutyric acid Aba (B)
| 1 | GLY | VAL | CYS | ARG | ABU | VAL | CYS | ARG | ARG | GLY | ||||
| 2 | VAL | CYS | ARG | ABU | VAL | CYS | ARG | ARG |
Samples:
H2O_D2Osample: [Aba5,14]BTD-2 0.6 mM; DSS 10 ug; H2O 90%; D2O 10%
D2Osample: [Aba5,14]BTD-2 0.6 mM; DSS 10 ug; D2O 100%
sample_conditions_1: pH: 4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | H2O_D2Osample | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | H2O_D2Osample | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | D2Osample | isotropic | sample_conditions_1 |
| 2D DQF-COSY | H2O_D2Osample | isotropic | sample_conditions_1 |
| 2D 1H-1H ECOSY | D2Osample | isotropic | sample_conditions_1 |
Software:
CcpNMR v2.1, CCPN - chemical shift assignment, data analysis, peak picking
TOPSPIN v2.1, Bruker Biospin - collection, processing
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution
CNS v2.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 600 MHz