BMRB Entry 36098

Name: EFK17DA structure in Microgel MAA60
Published: 2017-11-30

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PDB ID: 5xrx
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36098
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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: EFK17DA structure in Microgel MAA60 PubMed: 29087182

Deposition date: 2017-06-10 Original release date: 2017-11-30

Authors: Datta, A.; Bhunia, A.

Citation: Singh, Shalini; Datta, Aritreyee; Borro, Bruno C; Davoudi, Mina; Schmidtchen, Artur; Bhunia, Anirban; Malmsten, Martin. "Conformational Aspects of High Content Packing of Antimicrobial Peptides in Polymer Microgels." ACS Appl. Mater. Interfaces 9, 40094-40106 (2017).

Assembly members:
Cathelicidin antimicrobial peptide, polymer, 17 residues, 2179.630 Da.

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

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
Cathelicidin antimicrobial peptide: EFKRIVQRIKDFLRNLV

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	132

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 17 residues - 2179.630 Da.

1

GLU

PHE

LYS

ARG

ILE

VAL

GLN

ARG

ILE

LYS

2

ASP

PHE

LEU

ARG

ASN

LEU

VAL

Samples:

sample_1: EFK17DA 1 mM; Microgel MAA60 25 uM; TSP 0.8 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 0.0 mM; pH: 4.5; 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 trNOESY	sample_1	isotropic	sample_conditions_1

Software:

SPARKY v3.114, Goddard - chemical shift assignment

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

NMR spectrometers:

Bruker Ascend TM 800 MHz