BMRB Entry 34486

Name: NMR solution structure of alpha-AnmTX- Ms11a-3 (Ms11a-3)
Published: 2021-02-04

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PDB ID: 6xyi
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34486
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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:

NMR solution structure of alpha-AnmTX- Ms11a-3 (Ms11a-3)

Deposition date:

2020-01-30

Original release date:

2021-02-04

Authors:

Mineev, K.; Kornilov, F.; Lushpa, V.; Logashina, Y.; Maleeva, E.; Andreev, Y.

Citation:

Citation: Kornilov, F.. "NMR solution structure of alpha-AnmTX- Ms11a-3 (Ms11a-3)" TO BE PUBLISHED ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 42 residues, 4936.888 Da.

Natural source:

Natural source: Common Name: brown sea anemone Taxonomy ID: 6116 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Metridium senile

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3) Vector: pET-32b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GCKKLNSYCTRQHRECCHGL VCRRPDYGIGRGILWKCTRA RK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	142
15N chemical shifts	50
1H chemical shifts	304

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 42 residues - 4936.888 Da.

1

GLY

CYS

LYS

LEU

ASN

SER

TYR

CYS

THR

2

ARG

GLN

HIS

ARG

GLU

CYS

HIS

GLY

LEU

3

VAL

CYS

ARG

PRO

ASP

TYR

GLY

ILE

GLY

4

ARG

GLY

ILE

LEU

TRP

LYS

CYS

THR

ARG

ALA

5

ARG

LYS

Samples:

sample_1: peptide 1.4 mM

sample_conditions_1: pH: 4.5; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - structure calculation

CARA v1.9.1.7, Keller and Wuthrich - chemical shift assignment, peak picking

MOLMOL v2K.2, Koradi, Billeter and Wuthrich - data analysis

NMR spectrometers:

Bruker AVANCE III 600 MHz

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