BMRB Entry 16786

Title:
solution structure of 4-hydroxyproline contained cis-conomarphin
Deposition date:
2010-03-22
Original release date:
2010-05-03
Authors:
Xu, Jia; Du, Weihong
Citation:

Citation: Xu, Jia; Wang, Yanli; Zhang, Bingbing; Wang, Baohuai; Du, Weihong. "Stereochemistry of 4-hydroxyproline affects the conformation of conopeptides."  Chem. Commun. (Camb.) 46, 5467-5469 (2010).
PubMed: 20428585

Assembly members:

Assembly members:
cis-conomarphin, polymer, 15 residues, 1914.90 Da.

Natural source:

Natural source:   Common Name: gastropods   Taxonomy ID: 42752   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus marmoreus

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
cis-conomarphin: DWEYHAHPKXNSXWT

Data sets:
Data typeCount
1H chemical shifts89

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1cis-conomarphin1

Entities:

Entity 1, cis-conomarphin 15 residues - 1914.90 Da.

1   ASPTRPGLUTYRHISALAHISPROLYSGPR
2   ASNSERDPNTRPTHR

Samples:

sample_1: cis-conomarphin 4 mM; TFA 0.01%; H2O 90%; D2O 10%

sample_2: cis-conomarphin 4 mM; TFA 0.01%; D2O 100%

sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 283 K

Experiments:

NameSampleSample stateSample conditions
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - processing

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution

AMBER v10.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement

SPARKY v3.110, Goddard - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

  • Bruker DRX 600 MHz