BMRB Entry 25302

Name: Solution NMR structure of a novel cysteine framework containing Conus peptide Mo3964
Published: 2015-09-21

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PDB ID: 2mw7
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25302
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR structure of a novel cysteine framework containing Conus peptide Mo3964

Deposition date:

2014-10-29

Original release date:

2015-09-21

Authors:

Sarma, Siddhartha; Kancherla, Aswani Kumar

Citation:

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).
PubMed: 25961405

Assembly members:

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

Natural source:

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

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Mo3964: DGECGDKDEPCCGRPDGAKV CNDPWVCILTSSRCENP

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	144
15N chemical shifts	37
1H chemical shifts	220

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Monomer of Mo3964	1

Entities:

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

1

ASP

GLY

GLU

CYS

GLY

ASP

LYS

ASP

GLU

PRO

2

CYS

GLY

ARG

PRO

ASP

GLY

ALA

LYS

VAL

3

CYS

ASN

ASP

PRO

TRP

VAL

CYS

ILE

LEU

THR

4

SER

ARG

CYS

GLU

ASN

PRO

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:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	13C-15N_Mo3964	isotropic	sample_conditions_1
3D CBCA(CO)NH	13C-15N_Mo3964	isotropic	sample_conditions_1
3D HNCACB	13C-15N_Mo3964	isotropic	sample_conditions_1
3D HNCO	13C-15N_Mo3964	isotropic	sample_conditions_1
3D HN(CA)CO	13C-15N_Mo3964	isotropic	sample_conditions_1
3D C(CO)NH	13C-15N_Mo3964	isotropic	sample_conditions_1
3D H(CCO)NH	13C-15N_Mo3964	isotropic	sample_conditions_1
3D 1H-15N TOCSY	13C-15N_Mo3964	isotropic	sample_conditions_1
3D 1H-15N NOESY	13C-15N_Mo3964	isotropic	sample_conditions_1
3D HCCH-COSY	13C-15N_Mo3964	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	13C-15N_Mo3964_in_D2O	isotropic	sample_conditions_1
3D HNHA	13C-15N_Mo3964	isotropic	sample_conditions_1
3D HCACO	13C-15N_Mo3964_in_D2O	isotropic	sample_conditions_1
3D 1H-13C NOESY	13C-15N_Mo3964_in_D2O	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	13C-15N_Mo3964_in_D2O	isotropic	sample_conditions_1
2D 1H-15N HSQC	15N_Mo3964	isotropic	sample_conditions_1
2D 1H-15N HSQC	15N_Mo3964_in_D2O	isotropic	sample_conditions_1
3D HNHB	15N_Mo3964	isotropic	sample_conditions_1
3D HN(CO)HB	13C-15N_Mo3964	isotropic	sample_conditions_1
3D HNCO_LRA	13C-15N_Mo3964	isotropic	sample_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