BMRB Entry 36149

Name: LPS bound solution structure of WS2-KG18
Published: 2019-02-04

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PDB ID: 5z31
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36149
MolProbity Validation Chart

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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: LPS bound solution structure of WS2-KG18 PubMed: 30658284

Deposition date: 2018-01-05 Original release date: 2019-02-04

Authors: Bhunia, A.; Mohid, S.

Citation: Mohid, Sk Abdul; Ghorai, Arup; Ilyas, Humaira; Mroue, Kamal; Narayanan, Gomathy; Sarkar, Abhisek; Ray, Samit; Biswas, Kaushik; Bera, Amal Kanti; Malmsten, Martin; Midya, Anupam; Bhunia, Anirban. "Application of tungsten disulfide quantum dot-conjugated antimicrobial peptides in bio-imaging and antimicrobial therapy." Colloids Surf. B Biointerfaces 176, 360-370 (2019).

Assembly members:
LYS-ASN-LYS-SER-ARG-VAL-ALA-ARG-GLY-TRP-GLY-ARG-LYS-CYS-PRO-LEU-PHE-GLY, polymer, 18 residues, 2066.479 Da.

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
LYS-ASN-LYS-SER-ARG-VAL-ALA-ARG-GLY-TRP-GLY-ARG-LYS-CYS-PRO-LEU-PHE-GLY: KNKSRVARGWGRKCPLFG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	110

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 18 residues - 2066.479 Da.

1

LYS

ASN

LYS

SER

ARG

VAL

ALA

ARG

GLY

TRP

2

GLY

ARG

LYS

CYS

PRO

LEU

PHE

GLY

Samples:

sample_1: LYS-ASN-LYS-SER-ARG-VAL-ALA-ARG-GLY-TRP-GLY-ARG-LYS-CYS-PRO-LEU-PHE-GLY 0.5 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 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 trNOESY	sample_1	isotropic	sample_conditions_1

Software:

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

SPARKY v3.114, Goddard - chemical shift assignment

TOPSPIN v3.1, Bruker Biospin - processing

NMR spectrometers:

Bruker AvanceIII 700 MHz