BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 18937

Title: [Aba3,5,7,12,14,16]BTD-2   PubMed: 23430740

Deposition date: 2013-01-03 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:
[Aba3,5,7,12,14,16]BTD-2, polymer, 18 residues, 488.589 Da.
ALPHA-AMINOBUTYRIC ACID, non-polymer, 103.120 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):
[Aba3,5,7,12,14,16]BTD-2: GVXRXVXRRGVXRXVXRR

Data sets:
Data typeCount
13C chemical shifts54
1H chemical shifts138

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_1_11
2entity_1_21

Entities:

Entity 1, entity_1_1 18 residues - 488.589 Da.

Residues 3, 5, 7, 12, 14, and 16 are alpha-aminobutyric acid (B).

1   GLYVALABAARGABAVALABAARGARGGLY
2   VALABAARGABAVALABAARGARG

Samples:

sample_1: [Aba3,5,7,12,14,16]BTD-2 0.4 mM; DSS 10 ug; H2O 90%; D2O 10%

sample_2: [Aba3,5,7,12,14,16]BTD-2 0.5 mM; DSS 10 ug; D2O 100%

sample_conditions_1: pH: 5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H ECOSYsample_2isotropicsample_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