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 18757

Title: High resolution NMR structure of the theta-defensin HTD-2 (retrocyclin 2)   PubMed: 23148585

Deposition date: 2012-10-02 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:
HTD-2, polymer, 18 residues, 2046.613 Da.

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
HTD-2: GICRCICGRRICRCICGR

Data sets:
Data typeCount
13C chemical shifts49
15N chemical shifts10
1H chemical shifts117

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1theta-defensin HTD-2 (retrocyclin 2)1

Entities:

Entity 1, theta-defensin HTD-2 (retrocyclin 2) 18 residues - 2046.613 Da.

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

1   GLYILECYSARGCYSILECYSGLYARGARG
2   ILECYSARGCYSILECYSGLYARG

Samples:

sample_1: HTD-2 1.0 mM; H2O 90%; D2O 10%

sample_2: HTD-2 1.0 mM; D2O 100%

sample_conditions_1: pH: 5.0; 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:

SPARKY, Goddard - 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 AF355799
PDB

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