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 25302

Title: Solution NMR structure of a novel cysteine framework containing Conus peptide Mo3964   PubMed: 25961405

Deposition date: 2014-10-29 Original release date: 2015-09-21

Authors: Sarma, Siddhartha; Kancherla, Aswani Kumar

Citation: Kancherla, Aswani; Meesala, Srinu; Jorwal, Pooja; Palanisamy, Ramasamy; Sikdar, Sujit; Sarma, Siddhartha. "A Disulfide Stabilized beta-Sandwich Defines the Structure of a New Cysteine Framework M-Superfamily Conotoxin"  ACS Chem.Biol. 10, 1847-1860 (2015).

Assembly members:
Mo3964, polymer, 37 residues, 3974.403 Da.

Natural source:   Common Name: cone snail   Taxonomy ID: 351660   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus monile

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET21a(+)

Entity Sequences (FASTA):
Mo3964: DGECGDKDEPCCGRPDGAKV CNDPWVCILTSSRCENP

Data sets:
Data typeCount
13C chemical shifts144
15N chemical shifts37
1H chemical shifts220

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Monomer of Mo39641

Entities:

Entity 1, Monomer of Mo3964 37 residues - 3974.403 Da.

1   ASPGLYGLUCYSGLYASPLYSASPGLUPRO
2   CYSCYSGLYARGPROASPGLYALALYSVAL
3   CYSASNASPPROTRPVALCYSILELEUTHR
4   SERSERARGCYSGLUASNPRO

Samples:

13C-15N_Mo3964: Mo3964, [U-13C; U-15N], 0.5 – 1.0 mM; sodium azide 0.02%; sodium acetate, [U-100% 2H], 50 mM; H2O 90%; D2O, [U-100% 2H], 10%

15N_Mo3964: Mo3964, [U-15N], 0.5 – 1.0 mM; sodium azide 0.02%; sodium acetate, [U-100% 2H], 50 mM; H2O 90%; D2O, [U-100% 2H], 10%

13C-15N_Mo3964_in_D2O: Mo3964, [U-13C; U-15N], 0.5 – 1.0 mM; sodium azide 0.02%; sodium acetate, [U-100% 2H], 50 mM; D2O, [U-100% 2H], 100%

15N_Mo3964_in_D2O: Mo3964, [U-15N], 0.5 – 1.0 mM; sodium azide 0.02%; sodium acetate, [U-100% 2H], 50 mM; D2O, [U-100% 2H], 100%

sample_conditions_1: ionic strength: 0.050 M; pH: 5.35; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC13C-15N_Mo3964isotropicsample_conditions_1
3D CBCA(CO)NH13C-15N_Mo3964isotropicsample_conditions_1
3D HNCACB13C-15N_Mo3964isotropicsample_conditions_1
3D HNCO13C-15N_Mo3964isotropicsample_conditions_1
3D HN(CA)CO13C-15N_Mo3964isotropicsample_conditions_1
3D C(CO)NH13C-15N_Mo3964isotropicsample_conditions_1
3D H(CCO)NH13C-15N_Mo3964isotropicsample_conditions_1
3D 1H-15N TOCSY13C-15N_Mo3964isotropicsample_conditions_1
3D 1H-15N NOESY13C-15N_Mo3964isotropicsample_conditions_1
3D HCCH-COSY13C-15N_Mo3964isotropicsample_conditions_1
2D 1H-13C HSQC aromatic13C-15N_Mo3964_in_D2Oisotropicsample_conditions_1
3D HNHA13C-15N_Mo3964isotropicsample_conditions_1
3D HCACO13C-15N_Mo3964_in_D2Oisotropicsample_conditions_1
3D 1H-13C NOESY13C-15N_Mo3964_in_D2Oisotropicsample_conditions_1
2D 1H-13C HSQC aliphatic13C-15N_Mo3964_in_D2Oisotropicsample_conditions_1
2D 1H-15N HSQC15N_Mo3964isotropicsample_conditions_1
2D 1H-15N HSQC15N_Mo3964_in_D2Oisotropicsample_conditions_1
3D HNHB15N_Mo3964isotropicsample_conditions_1
3D HN(CO)HB13C-15N_Mo3964isotropicsample_conditions_1
3D HNCO_LRA13C-15N_Mo3964isotropicsample_conditions_1

Software:

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - peak picking, processing

VNMRJ v3.2, Varian - data acquisition

Analysis v2.1.5, CCPN - chemical shift assignment, data analysis

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

Molmol, Koradi, Billeter and Wuthrich - structure visualization and analysis

TALOS, Cornilescu, Delaglio and Bax - dihedral angle prediction

UCSF_Chimera v1.9, Eric F Pettersen - structure visualization and analysis

NMR spectrometers:

  • Agilent DD2 600 MHz

Related Database Links:

PDB

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