BMRB Entry 25926

Name: NMR Structure of KR-12: A minimalized domain derived from the human cathelicidin LL-37
Published: 2017-01-12

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PDB ID: 2na3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25926
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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 Structure of KR-12: A minimalized domain derived from the human cathelicidin LL-37

Deposition date:

2015-12-21

Original release date:

2017-01-12

Authors:

Gunasekera, Sunithi; Goransson, Ulf

Citation:

Citation: Gunasekera, Sunithi; Muhammad, Taj; Stromstedt, Adam; Rosengren, K; Goransson, Ulf. "Backbone-cyclized stable peptide-dimers derived from the human cathelicidin LL-37 mediate potent antimicrobial activity" .

Assembly members:

Assembly members:
entity, polymer, 12 residues, 1576.967 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: chemical synthesis Host organism: Homo sapiens

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: KRIVQRIKDFLR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	103

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 12 residues - 1576.967 Da.

1

LYS

ARG

ILE

VAL

GLN

ARG

ILE

LYS

ASP

PHE

2

LEU

ARG

Samples:

sample_1: H2O 90%; D2O 10%; KR-12 1 mM

sample_2: D2O 100%; KR-12 1 mM

sample_conditions_1: pH: 4.5; temperature: 298 K

sample_conditions_2: pH: 4.5; 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 DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2

Software:

CYANA v3.0, G ntert P. - refinement

NMR spectrometers:

Bruker Avance 800 MHz