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 18722

Title: High resolution NMR solution structure of a symmetrical theta-defensin, BTD-2.   PubMed: 23148585

Deposition date: 2012-09-18 Original release date: 2012-11-27

Authors: Conibear, Anne; Rosengren, K. Johan; Harvey, Peta; Craik, David

Citation: Conibear, Anne; Rosengren, K. Johan; Harvey, Peta; Craik, David. "Structural Characterization of the Cyclic Cystine Ladder Motif of -Defensins."  Biochemistry 51, 9718-9726 (2012).

Assembly members:
BTD-2, polymer, 18 residues, 2090.649 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):
BTD-2: GVCRCVCRRGVCRCVCRR

Data sets:
Data typeCount
13C chemical shifts54
15N chemical shifts16
1H chemical shifts114

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1BTD-21

Entities:

Entity 1, BTD-2 18 residues - 2090.649 Da.

This is a head-to-tail cyclic peptide with a peptide bond between Arg18 and Gly1.

1   GLYVALCYSARGCYSVALCYSARGARGGLY
2   VALCYSARGCYSVALCYSARGARG

Samples:

sample_1: BTD-2 0.8 mM; H2O 90%; D2O 10%

sample_2: BTD-2 0.9 mM; D2O 100%

sample_conditions_1: pH: 6; 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
2D 1H-15N HSQCsample_1isotropicsample_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
  • Bruker Avance 900 MHz

Related Database Links:

GB NP001135412
PDB

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts