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 34039

Title: Minor form of the recombinant cytotoxin-1 from N. oxiana   PubMed: 28749688

Deposition date: 2016-09-08 Original release date: 2017-09-15

Authors: Dubovskii, P.; Dubinnyi, M.; Shulepko, M.; Lyukmanova, E.; Dolgikh, D.; Kirpichnikov, M.; Efremov, R.

Citation: Dubovskii, Peter; Dubinnyi, Maxim; Konshina, Anastasia; Kazakova, Ekaterina; Sorokoumova, Galina; Ilyasova, Tatyana; Shulepko, Mikhail; Chertkova, Rita; Lyukmanova, Ekaterina; Dolgikh, Dmitry; Arseniev, Alexander; Efremov, Roman. "Structural and Dynamic "Portraits" of Recombinant and Native Cytotoxin I from Naja oxiana: How Close Are They?"  Biochemistry 56, 4468-4477 (2017).

Assembly members:
entity_1, polymer, 61 residues, 6962.535 Da.

Natural source:   Common Name: Central Asian cobra   Taxonomy ID: 8657   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Naja oxiana

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: MLKCNKLVPIAYKTCPEGKN LCYKMFMMSDLTIPVKRGCI DVCPKNSLLVKYVCCNTDRC N

Data sets:
Data typeCount
13C chemical shifts277
15N chemical shifts61
1H chemical shifts454

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 61 residues - 6962.535 Da.

1   METLEULYSCYSASNLYSLEUVALPROILE
2   ALATYRLYSTHRCYSPROGLUGLYLYSASN
3   LEUCYSTYRLYSMETPHEMETMETSERASP
4   LEUTHRILEPROVALLYSARGGLYCYSILE
5   ASPVALCYSPROLYSASNSERLEULEUVAL
6   LYSTYRVALCYSCYSASNTHRASPARGCYS
7   ASN

Samples:

sample_1: D2O, [U-99.9% 2H], 5 ± 0.1 v/v; H2O 95 ± 0.1 v/v; HCl 1 ± 0.1 uM; NaOH 3 ± 0.1 uM; recombinant cytotoxin-1, [U-99% 13C; U-99% 15N], 1 ± 0.1 mM

sample_conditions_1: pH: 6.5; pressure: 101325 Pa; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
1D watergatesample_1isotropicsample_conditions_1

Software:

CARA v1.8.4, Keller and Wuthrich - chemical shift assignment

CYANA v1.0.6, Guntert, Mumenthaler and Wuthrich - structure calculation

Rosetta v3.3, David Baker - refinement

TOPSPIN v2.0.a, Bruker Biospin - collection

NMR spectrometers:

  • Bruker Avance 700 MHz
  • Bruker Avance 600 MHz

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