BMRB Entry 36386

Name: Solution structure of Acm2-precursor peptide of Heat-stable enterotoxin produced by Enterotoxigenic Escherichia coli
Published: 2025-10-24

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PDB ID: 7d37
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36386
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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:

Solution structure of Acm2-precursor peptide of Heat-stable enterotoxin produced by Enterotoxigenic Escherichia coli

Deposition date:

2020-09-18

Original release date:

2025-10-24

Authors:

Shimamoto, S.; Hidaka, Y.

Citation:

Citation: Shimamoto, Shiegru; Fukutsuji, Mayu; Osumi, Toi; Goto, Masaya; Toyoda, Hiroshi; Hidaka, Yuji. "Topological Regulation of the Bioactive Conformation of a Disulfide-Rich Peptide, Heat-Stable Enterotoxin." Molecules 25, 4798-4798 (2020).
PubMed: 33096591

Assembly members:

Assembly members:
CYS-CY1-GLU-LEU-CYS-CYS-ASN-PRO-ALA-CY1-THR-GLY-CYS, polymer, 13 residues, 1461.751 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: unidentified

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CYS-CY1-GLU-LEU-CYS-CYS-ASN-PRO-ALA-CY1-THR-GLY-CYS: CXELCCNPAXTGC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	56

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 13 residues - 1461.751 Da.

1

CYS

CY1

GLU

LEU

CYS

ASN

PRO

ALA

CY1

2

THR

GLY

CYS

Samples:

sample_1: Acm2-precursor peptide of STh 2 mg/mL; D2O, [U-2H], 100%

sample_2: Acm2-precursor peptide of STh 2 mg/mL; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 1 mM; pH: 3.0; pressure: 1.0 atm; temperature: 298.15 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

NMR spectrometers:

JEOL JNM-ECA800 800 MHz