BMRB Entry 6388

Name: NMR structure of the synthetic penaeidin 4
Published: 2008-07-16

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PDB ID: 1xv3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6388
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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 structure of the synthetic penaeidin 4

Deposition date:

2004-11-15

Original release date:

2008-07-16

Authors:

Cuthbertson, B.; Yang, Y.; Bullesbach, E.; Bachere, E.; Gross, P.; Aumelas, A.

Citation:

Citation: Cuthbertson, B.; Yang, Y.; Bachere, E.; Bullesbach, E.; Gross, P.; Aumelas, A.. "Solution structure of synthetic penaeidin-4 with structural and functional comparisons to penaeidin-3" J. Biol. Chem. 280, 16009-16018 (2005).
PubMed: 15699044

Assembly members:

Assembly members:
penaeidin-4, polymer, 47 residues, 5297.2 Da.

Natural source:

Natural source: Common Name: white shrimp Taxonomy ID: 64468 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Litopenaeus setiferus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
penaeidin-4: HSSGYTRPLRKPSRPIFIRP IGCDVCYGIPSSTARLCCFR YGDCCHX

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1

Data type	Count
1H chemical shifts	280

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	penaeidin-4	1

Entities:

Entity 1, penaeidin-4 47 residues - 5297.2 Da.

1

HIS

SER

GLY

TYR

THR

ARG

PRO

LEU

ARG

2

LYS

PRO

SER

ARG

PRO

ILE

PHE

ILE

ARG

PRO

3

ILE

GLY

CYS

ASP

VAL

CYS

TYR

GLY

ILE

PRO

4

SER

THR

ALA

ARG

LEU

CYS

PHE

ARG

5

TYR

GLY

ASP

CYS

HIS

NLW

Samples:

sample_1: penaeidin-4 1 mM; H2O 95%; D2O 5%

sample_2: penaeidin-4 1 mM; D2O 99.98%

sample_cond_1: pH: 3.6; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
DQF-COSY	not available	not available	sample_cond_1
TOCSY	not available	not available	sample_cond_1
NOESY	not available	not available	sample_cond_1

Software:

X-PLOR v3.8 - refinement, structure solution

XWINNMR v3.1 - collection, processing

GIFA v4 - processing

Insight vInsight97 - structure solution

NMR spectrometers:

Bruker AVANCE 500 MHz
Bruker AVANCE 600 MHz

PDB	1XV3
GenBank	AAK83455.1 AAK77540.1 AAX58699.1 ABA55000.1
SWISS-PROT	Q962A7 Q95NT0