BMRB Entry 31172

Name: NMR Solution Structure of Excelsatoxin A in DPC micelles
Published: 2025-05-29

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PDB ID: 9bv4
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31172
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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:

NMR Solution Structure of Excelsatoxin A in DPC micelles

Deposition date:

2024-05-19

Original release date:

2025-05-29

Authors:

Saipriyaa, P.; Chin, Y.; Mehdi, M.

Citation:

Citation: Saipriyaa, P.; Chin, Y.; Mehdi, M.. "NMR Solution Structure of Excelsatoxin A in DPC micelles." .

Assembly members:

Assembly members:
entity_1, polymer, 36 residues, 3888.710 Da.

Natural source:

Natural source: Common Name: Dendrocnide excelsa Taxonomy ID: 647263 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Dendrocnide excelsa

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: LPRCDSPFCSLFRIGLCGDK CTCVPLPIFGLCVPDV

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	146
15N chemical shifts	30
1H chemical shifts	238

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 36 residues - 3888.710 Da.

1

LEU

PRO

ARG

CYS

ASP

SER

PRO

PHE

CYS

SER

2

LEU

PHE

ARG

ILE

GLY

LEU

CYS

GLY

ASP

LYS

3

CYS

THR

CYS

VAL

PRO

LEU

PRO

ILE

PHE

GLY

4

LEU

CYS

VAL

PRO

ASP

VAL

Samples:

sample_1: ExTxA, [U-13C; U-15N], 300 uM; DPC 5 % w/v; Bis Tris 25 mM; D2O 5 % v/v

sample_conditions_1: ionic strength: 25 mM; pH: 6.5; pressure: 101325 Pa; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HCACO	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1

Software:

CcpNmr Analysis, CCPN - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

XEASY, Bartels et al. - peak picking

TopSpin, Bruker Biospin - collection, processing

TALOS-N, Yang Shen and Ad Bax - geometry optimization

Rowland NMR Toolkit (RNMRTK), Rowland - processing

NMR spectrometers:

Bruker AVANCE NEO 900 MHz

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