BMRB Entry 36451

Name: Solution NMR structure of Pseudomonas aeruginosa Lipopolysaccharide (LPS) Bicelle bound VR18 Antimicrobial Peptide
Published: 2025-10-26

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PDB ID: 7vqi
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36451
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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:

Solution NMR structure of Pseudomonas aeruginosa Lipopolysaccharide (LPS) Bicelle bound VR18 Antimicrobial Peptide

Deposition date:

2021-10-20

Original release date:

2025-10-26

Authors:

Mohid, S.; Bhunia, A.

Citation:

Citation: Mohid, Sk; Sharma, Prerana; Alghalayini, Amani; Saini, Tripti; Datta, Debarun; Willcox, Mark; Ali, Haydar; Raha, Sreyan; Singha, Achintya; Lee, DongKuk; Sahoo, Nirakar; Cranfield, Charles; Roy, Sanhita; Bhunia, Anirban. "A rationally designed synthetic antimicrobial peptide against Pseudomonas-associated corneal keratitis: Structure-function correlation." Biophys. Chem. 286, 106802-106802 (2022).
PubMed: 35605494

Assembly members:

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

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: unidentified

Entity Sequences (FASTA):

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

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	96

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

VAL

ALA

ARG

GLY

TRP

GLY

ARG

LYS

CYS

PRO

2

LEU

PHE

GLY

LYS

ASN

LYS

SER

ARG

Samples:

VR18: VAL-ALA-ARG-GLY-TRP-GLY-ARG-LYS-CYS-PRO-LEU-PHE-GLY-LYS-ASN-LYS-SER-ARG mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 0 Not defined; pH: 4.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	VR18	isotropic	sample_conditions_1
2D trNOESY	VR18	isotropic	sample_conditions_1

Software:

TopSpin v3.5, Bruker Biospin - collection

TopSpin v3.1, Bruker Biospin - processing

Sparky v3.114, Goddard - chemical shift assignment

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

NMR spectrometers:

Bruker AVANCE III 700 MHz
Bruker AVANCE III 700 MHz