BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

BMRB Entry 34392

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34392
MolProbity Validation Chart

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Title: NMR structure of cytotoxin 3 from Naja kaouthia in solution, major form   PubMed: 33915327

Deposition date: 2019-04-11 Original release date: 2020-05-08

Authors: Dubinnyi, M.; Dubovskii, P.; Utkin, Y.; Arseniev, A.

Citation: Dubinnyi, Maxim; Dubovskii, Peter; Starkov, Vladislav; Utkin, Yuri. "The omega-loop of cobra cytotoxins tolerates multiple amino acid substitutions"  Biochem. Biophys. Res. Commun. 558, 141-146 (2021).

Assembly members:
entity_1, polymer, 60 residues, 6728.222 Da.

Natural source:   Common Name: Monocled cobra   Taxonomy ID: 8649   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Naja kaouthia

Experimental source:   Production method: na

Entity Sequences (FASTA):
entity_1: LKCNKLIPLAYKTCPAGKNL CYKMFMVSNKTVPVKRGCID ACPKNSLLVKYVCCNTDRCN

Data sets:
Data typeCount
13C chemical shifts196
15N chemical shifts56
1H chemical shifts439

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 60 residues - 6728.222 Da.

1   LEULYSCYSASNLYSLEUILEPROLEUALA
2   TYRLYSTHRCYSPROALAGLYLYSASNLEU
3   CYSTYRLYSMETPHEMETVALSERASNLYS
4   THRVALPROVALLYSARGGLYCYSILEASP
5   ALACYSPROLYSASNSERLEULEUVALLYS
6   TYRVALCYSCYSASNTHRASPARGCYSASN

Samples:

sample_1: Cytotoxin 3 from Naja kaouthia 3 mM; Cytotoxin 2 from Naja kaouthia 2 mM

sample_2: Cytotoxin 3 from Naja kaouthia 3 mM; Cytotoxin 2 from Naja kaouthia 2 mM

sample_conditions_1: ionic strength: 0 mM; pH: 4.00; pressure: 1 bar; temperature: 303 K

sample_conditions_2: ionic strength: 0 mM; pH: 4.0 pD; pressure: 1 bar; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D ROESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC-TOCSYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_2isotropicsample_conditions_2
2D 1H-1H NOESYsample_2isotropicsample_conditions_2
2D 1H-1H TOCSYsample_2isotropicsample_conditions_2

Software:

TopSpin v2, Bruker Biospin - collection

CARA v1.9.1.4, Keller and Wuthrich - chemical shift assignment

CYANA v2, Guntert, Mumenthaler and Wuthrich - structure calculation

TALOS v1.9.1.4, Cornilescu, Delaglio and Bax - structure calculation

NMR spectrometers:

  • Bruker AVANCE 600 MHz
  • Bruker AVANCE 700 MHz
  • Bruker AVANCE II 800 MHz

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