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PDB ID: 9wxk
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36788
MolProbity Validation Chart

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NMR-STAR v3 text file.
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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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Name: Linear fragment of lycosin9I with anti-MRSA activity
Published: 2026-06-07

Title:

Linear fragment of lycosin9I with anti-MRSA activity

Deposition date:

2025-09-25

Original release date:

2026-06-07

Authors:

Mironov, P.; Dubovskii, P.; Shenkarev, Z.

Citation:

Citation: Mironov, Pavel; Baranova, Anna; Alferova, Vera; Egorova, Natalya; Ignatova, Anastasia; Feofanov, Alexey; Shenkarev, Zakhar; Dubovskii, Peter. "NMR Unveils Activity Mechanism of Linear Spider Venom Peptide Fragments Selected by Neural Networks Against Staphylococci Including MRSA." Pharmaceutics 17, .-. (2025).
PubMed: 41471040

Assembly members:

Assembly members:
Lycosin 9i 3k, polymer, 14 residues, 1544.947 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 332789 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):
Lycosin 9i 3k: IWLSLMKFAGKHLX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	37
15N chemical shifts	13
1H chemical shifts	104

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 14 residues - 1544.947 Da.

1

ILE

TRP

LEU

SER

LEU

MET

LYS

PHE

ALA

GLY

2

LYS

HIS

LEU

NH2

Samples:

sample_1: Lycosin 9I in LPPG micelle 0.12 mM; LPPG 16.8 mM; D2O, [U-2H], 5%; H2O 95%

sample_conditions_1: ionic strength: 0.01 mM; pH: 4.5; pressure: 1 atm; temperature: 318 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - refinement

CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - structure calculation

TopSpin v3.5, Bruker Biospin - collection

CARA, Keller and Wuthrich - chemical shift assignment

CARA, Keller and Wuthrich - peak picking

NMR spectrometers:

Bruker AVANCE III 700 MHz
Bruker AVANCE III 800 MHz

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

BMRB Entry 36788