BMRB Entry 19704

Name: Neurotoxin II from snake venom Naja Oxiana in solution
Published: 2015-01-26

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PDB ID: 2mj4
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19704
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Neurotoxin II from snake venom Naja Oxiana in solution

Deposition date: 2013-12-26 Original release date: 2015-01-26

Authors: Lesovoy, Dmitry; Nolde, Svetlana; Bocharov, Eduard; Lyukmanova, Ekaterina; Arseniev, Alexander

Citation: Lesovoy, Dmitry; Nolde, Svetlana; Bocharov, Eduard; Lyukmanova, Ekaterina; Dubinnyi, Maxim; Arseniev, Alexander. "An NMR-based approach for validation of protein side-chains dynamics in silico" To be Published ., .-..

Assembly members:
entity, polymer, 61 residues, 6895.811 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

Entity Sequences (FASTA):
entity: LECHNQQSSQPPTTKTCSGE TNCYKKWWSDHRGTIIERGC GCPKVKPGVNLNCCRTDRCN N

Data sets:

assigned_chemical_shifts
H_exch_protection_factors
- Neurotoxin_II_3J15N-H-O-13C_for_hydrogen_bonds
- Neurotoxin_II_CLEANEX
assigned_chemical_shifts
- Neurotoxin_II_13C_15N_1H
coupling_constants
- coupling_constants_1
dipole_dipole_cross_correlations
- Neurotoxin_II_800_dipole-dipole_cross-correlation_contribution_to_R1
- Neurotoxin_II_800_dipole-dipole_cross-correlation_contribution_to_R2
heteronucl_NOEs
- Neurotoxin_II_800_NOE_15NH_15NH2_13CH_13CH2_13CH3
heteronucl_T1_relaxation
- Neurotoxin_II_800_R1_15NH_15NH2_13CH_13CH2_13CH3
heteronucl_T2_relaxation
- Neurotoxin_II_800_R2_15NH_15NHD
theoretical_chem_shifts
- theoretical_chem_shift_list_1
- theoretical_chem_shift_list_2
theoretical_coupling_constants
- Theoretical_coupling_constant_list_1
- Theoretical_coupling_constant_list_2
theoretical_dipole_dipole_cross_correlations
theoretical_heteronucl_NOEs
- Theoretical_800_NOE_15NH_15NH2_13CH_13CH2_13CH3
- Theoretical_800_NOE_15NH_15NH2_13CH_13CH2_13CH3_2
theoretical_heteronucl_T1_relaxation
- Theoretical_heteronucl_800_R1_15NH_15NH2_13CH_13CH2_13CH3
- Theoretical_heteronucl_800_R1_15NH_15NH2_13CH_13CH2_13CH3_2
theoretical_heteronucl_T2_relaxation
- Theoretical_heteronucl_800_R2_15NH_1
- Theoretical_heteronucl_800_R2_15NH_1_2

Data type	Count
13C chemical shifts	282
15N chemical shifts	83
1H chemical shifts	416
H exchange protection factors	39
T1 relaxation values	666
T2 relaxation values	183
coupling constants	729
dipole-dipole cross correlation relaxation values	381
heteronuclear NOE values	657
pKa values	8
theoretical chemical shifts	1376

Additional metadata:

Assembly
Samples and Experiments
Software
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Entity Assembly ID	Entity Name	Entity ID
1	Neurotoxin II	1

Samples:

sample_1: Neurotoxin II, [U-99% 13C; U-99% 15N], 1 mM; sodium azide 0.3 mM; citric acid 10 mM; Na2HPO4 20 mM

sample_2: Neurotoxin II, [U-99% 15N], 1 mM; sodium azide 0.3 mM; citric acid 10 mM; Na2HPO4 20 mM

sample_3: Neurotoxin II, [U-99% 15N], 1 mM; sodium azide 0.3 mM; citric acid 10 mM; Na2HPO4 20 mM

sample_4: Neurotoxin II 2 mM; sodium azide 0.3 mM

sample_conditions_1: ionic strength: 50 mM; pH: 5.0; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C constant time HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C constant time HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 13C-15N HSQC carbon detected	sample_1	isotropic	sample_conditions_1
2D 13C->13C carbon detected	sample_1	isotropic	sample_conditions_1
2D 1H->(13C)->13C carbon detected	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_2	isotropic	sample_conditions_1
3D HNHB	sample_2	isotropic	sample_conditions_1
2D DQF-COSY	sample_4	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_2	isotropic	sample_conditions_1
3D 1H-13C(constant time) NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-15N CLEANEX	sample_2	isotropic	sample_conditions_1
3D HNCO modifined for hidrogen bonds detection	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC spectra set for H/D exchange	sample_2	isotropic	sample_conditions_1
2D(1H-15N) spectra set for 15N R1	sample_2	isotropic	sample_conditions_1
2D(1H-15N) spectra set for NH-NH dipolar cross-correlation contribution to 15N R1	sample_2	isotropic	sample_conditions_1
2D(1H-15N) spectra set for 15N R2	sample_2	isotropic	sample_conditions_1
2D(1H-15N) spectra set for 15N-1H NOE	sample_2	isotropic	sample_conditions_1
2D(1H-13C) spectra set for 13C R1	sample_1	isotropic	sample_conditions_1
2D(1H-13C) spectra set for 13C-1H NOE	sample_1	isotropic	sample_conditions_1
2D(1H-13C) spectra set for CH-CH dipolar cross-correlation contribution to 13C R1	sample_1	isotropic	sample_conditions_1
2D(1H-13C) spectra set for CH-CH dipolar cross-correlation contribution to 13C R2	sample_1	isotropic	sample_conditions_1
2D(1H-15N) spectra set for 15N R1	sample_3	isotropic	sample_conditions_1
2D(1H-15N) spectra set for 15N R2	sample_3	isotropic	sample_conditions_1
2D(1H-15N) spectra set for 15N-1H NOE	sample_3	isotropic	sample_conditions_1

PDB	1nor 1JE9 1NOR 2MJ4
PRF	730936A
UNP	P01427
BMRB	16060
SP	P01427 P59276

Biological Magnetic Resonance Data Bank

BMRB Entry 19704

Title: Neurotoxin II from snake venom Naja Oxiana in solution

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Samples:

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