BMRB Entry 18965

Name: Solution Structure of Marine Sponge-Derived Asteropsin E Which is Highly Resistant to Gastrointestinal Proteases
Published: 2014-03-10

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PDB ID: 2m3j
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18965
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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 Marine Sponge-Derived Asteropsin E Which is Highly Resistant to Gastrointestinal Proteases

Deposition date:

2013-01-21

Original release date:

2014-03-10

Authors:

Li, Huayue; Jung, Jee

Citation:

Citation: Li, Huayue; Su, Mingzhi; Hamann, Mark; Bowling, John; Kim, Hyung Sik; Jung, Jee. "Solution structure of a sponge-derived cystine knot peptide and its notable stability." J. Nat. Prod. 77, 304-310 (2014).
PubMed: 24499386

Assembly members:

Assembly members:
Asteropsin_E, polymer, 33 residues, 3547.069 Da.

Natural source:

Natural source: Common Name: Marine Sponge Taxonomy ID: 350938 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Asteropus not available

Experimental source:

Experimental source: Production method: purified from the natural source Host organism: Asteropus sp.

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Asteropsin_E: CPGEGEQCDVEFNPCCPPLT CIPGDPYGICYII

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	109
1H chemical shifts	212

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Marine Sponge-Derived Asteropsin E	1

Entities:

Entity 1, Marine Sponge-Derived Asteropsin E 33 residues - 3547.069 Da.

1

CYS

PRO

GLY

GLU

GLY

GLU

GLN

CYS

ASP

VAL

2

GLU

PHE

ASN

PRO

CYS

PRO

LEU

THR

3

CYS

ILE

PRO

GLY

ASP

PRO

TYR

GLY

ILE

CYS

4

TYR

ILE

Samples:

ABU10-6: Asteropsin E 10 mg/mL

sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	ABU10-6	isotropic	sample_conditions_1
2D 1H-1H TOCSY	ABU10-6	isotropic	sample_conditions_1
2D DQF-COSY	ABU10-6	isotropic	sample_conditions_1
2D 1H-13C HSQC	ABU10-6	isotropic	sample_conditions_1

Software:

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

CYANA v2.0, Guntert, Mumenthaler and Wuthrich - refinement

SPARKY, Goddard - data analysis

NMR spectrometers:

Bruker BioSpin GmbH 900 MHz