BMRB Entry 18634

Name: Structural basis for the interaction of human -defensins 1 and 6 and its receptors CCR2 corresponding peptide and breast cancer cells
Published: 2013-08-26

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PDB ID: 2lwl
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18634
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:

Structural basis for the interaction of human -defensins 1 and 6 and its receptors CCR2 corresponding peptide and breast cancer cells

Deposition date:

2012-08-02

Original release date:

2013-08-26

Authors:

de Paula, Viviane; Gomes, Natalia; Lima, Luize; Miyamoto, Catarina; Monteiro, Robson; Almeida, Fabio; Valente, Ana Paula

Citation:

Citation: De Paula, Viviane; Pomin, Vitor; Valente, Ana Paula. "Unique properties of human beta-defensin 6 (hBD6) and glycosaminoglycan complex: sandwich-like dimerization and competition with the chemokine receptor 2 (CCR2) binding site" J. Biol. Chem. 289, 22969-22979 (2014).
PubMed: 24970887

Assembly members:

Assembly members:
human beta-defensin 6, polymer, 45 residues, 5030.929 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pet28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
human beta-defensin 6: FFDEKCNKLKGTCKNNCGKN EELIALCQKSLKCCRTIQPS GSIID

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	183
15N chemical shifts	47
1H chemical shifts	284

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	human beta-defensin 6	1

Entities:

Entity 1, human beta-defensin 6 45 residues - 5030.929 Da.

1

PHE

ASP

GLU

LYS

CYS

ASN

LYS

LEU

LYS

2

GLY

THR

CYS

LYS

ASN

CYS

GLY

LYS

ASN

3

GLU

LEU

ILE

ALA

LEU

CYS

GLN

LYS

SER

4

LEU

LYS

CYS

ARG

THR

ILE

GLN

PRO

SER

5

GLY

SER

ILE

ASP

Samples:

sample_1: human beta-defensin 6, [U-99% 13C; U-99% 15N], 0.6 mM; sodium phosphate0.2 – 0.6 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 5 mM; pH: 5.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

CYANA, G??ntert P. - refinement

NMR spectrometers:

Bruker Avance 800 MHz
Bruker DRX 600 MHz

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