BMRB Entry 31147

Name: Pyroglutamaic acid position 1 synthetic analogue of RgIA
Published: 2025-02-25

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PDB ID: 8w16
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31147
MolProbity Validation Chart

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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:

Pyroglutamaic acid position 1 synthetic analogue of RgIA

Deposition date:

2024-02-15

Original release date:

2025-02-25

Authors:

Agwa, A.

Citation:

Citation: Giribaldi, J.; Agwa, A.; Schroeder, C.. "On-resin bicyclization improves synthesis of alpha-conotoxin RgIA4-6" .

Assembly members:

Assembly members:
entity_1, polymer, 15 residues, 1935.983 Da.

Natural source:

Natural source: Common Name: Crown cone Taxonomy ID: 101314 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus regius

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XGCCTDPRCRXQCYK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	46
15N chemical shifts	11
1H chemical shifts	93

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 15 residues - 1935.983 Da.

1

PCA

GLY

CYS

THR

ASP

PRO

ARG

CYS

ARG

2

IYR

GLN

CYS

TYR

LYS

Samples:

sample_1: JG055 1 mg/mL

sample_2: JG055 1 mg/mL

sample_conditions_1: pH: 4; pressure: 1 Pa; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	sample_2	anisotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	anisotropic	sample_conditions_1

Software:

CcpNmr Analysis, CCPN - data analysis

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

TopSpin, Bruker Biospin - processing

NMR spectrometers:

Bruker AVANCE 500 MHz

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