BMRB Entry 31170

Name: Solution NMR structure of halichondamide A, a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki
Published: 2024-08-13

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PDB ID: 9bhn
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31170
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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 NMR structure of halichondamide A, a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki

Deposition date:

2024-04-21

Original release date:

2024-08-13

Authors:

Agarwal, V.; McShan, A.; Zhong, W.

Citation:

Citation: Agarwal, V.; McShan, A.; Zhong, W.. "Discovery and folding dynamics of a fused bicyclic cysteine knot undecapeptide from the marine sponge Halichondria bowerbanki" .

Assembly members:

Assembly members:
entity_1, polymer, 11 residues, 1326.672 Da.

Natural source:

Natural source: Common Name: Halichondria bowerbanki Taxonomy ID: 145470 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Halichondria bowerbanki

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: CPWIIWCCLSC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	42
15N chemical shifts	8
1H chemical shifts	76

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 11 residues - 1326.672 Da.

1

CYS

PRO

TRP

ILE

TRP

CYS

LEU

SER

2

CYS

Samples:

sample_1: halichondamide A 10 g/L

sample_conditions_1: ionic strength: 0 Not defined; pH: 7.4; pressure: 1 atm; temperature: 298.15 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H ROESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

Sparky, Goddard - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

Rosetta, Baker - refinement

NMR spectrometers:

Bruker AVANCE III HD 700 MHz

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