BMRB Entry 31010

Name: NMR solution structure of xanthusin-1
Published: 2023-04-10

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PDB ID: 7unx
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31010
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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:

NMR solution structure of xanthusin-1

Deposition date:

2022-04-12

Original release date:

2023-04-10

Authors:

Harvey, P.; Craik, D.

Citation:

Citation: Pires, A.; Harvey, P.; Freitas, C.; Maximiano, M.; Costa, R.; Fensterseifer, I.; Rigueiras, P.; Porto, W.; Craik, D.; Franco, O.. "Discovery of five classes of bacterial defensins: ancestral precursors of defensins from Eukarya?" .

Assembly members:

Assembly members:
entity_1, polymer, 36 residues, 4023.517 Da.

Natural source:

Natural source: Common Name: Myxococcus xanthus Taxonomy ID: 34 Superkingdom: Bacteria Kingdom: not available Genus/species: Myxococcus xanthus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: NAPEFTQSVCERNSDCDHFC GEGFGHCIRGMYCACM

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	85
15N chemical shifts	32
1H chemical shifts	200

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 36 residues - 4023.517 Da.

1

ASN

ALA

PRO

GLU

PHE

THR

GLN

SER

VAL

CYS

2

GLU

ARG

ASN

SER

ASP

CYS

ASP

HIS

PHE

CYS

3

GLY

GLU

GLY

PHE

GLY

HIS

CYS

ILE

ARG

GLY

4

MET

TYR

CYS

ALA

CYS

MET

Samples:

sample_1: peptide 1.0 mM

sample_2: peptide 1.0 mM

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

Experiments:

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

Software:

TopSpin, Bruker Biospin - processing

CcpNmr Analysis, CCPN - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Bruker AVANCE III HD 600 MHz

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