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PDB ID: 9u7m
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36745
MolProbity Validation Chart

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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: Solution NMR structure of SA-XV peptide bound to SDS micelle.
Published: 2026-06-06

Title:

Solution NMR structure of SA-XV peptide bound to SDS micelle.

Deposition date:

2025-03-24

Original release date:

2026-06-06

Authors:

Biswas, K.; Bhunia, A.; Roy, S.

Citation:

Citation: Agarwal, Riddhi; Biswas, Karishma; Agrawal, Akshita; Shankar, Nisha; Kundu, Srijita; Roy, Dipanwita; Son, DeokHyun; Harikishore, Amaravadhi; Yennamalli, Ragothaman; Lee, DongKuk; Bhunia, Anirban; Roy, Sanhita. "SA-XV, a 15-amino acid fragment of host defense peptide S100A12, targets mitochondria and is protective against fungal infections." J. Biol. Chem. 301, 110743-110743 (2025).
PubMed: 40975173

Assembly members:

Assembly members:
Calcitermin, polymer, 15 residues, 1693.964 Da.

Natural source:

Natural source: Common Name: human Taxonomy ID: 9606 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):
Calcitermin: VAIALKAAHYHTHKE

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	88

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 15 residues - 1693.964 Da.

1

VAL

ALA

ILE

ALA

LEU

LYS

ALA

HIS

TYR

2

HIS

THR

HIS

LYS

GLU

Samples:

sample_1: VAL-ALA-ILE-ALA-LEU-LYS-ALA-ALA-HIS-TYR-HIS-THR-HIS-LYS-GLU 1 mM; Sodium Dodecyl Sulfate 200 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 10 mM; pH: 4.5; pressure: 1 atm; temperature: 310 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

Software:

Sparky v3.114, Goddard - chemical shift assignment

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

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

TopSpin v4.0.6, Bruker Biospin - processing

TopSpin v4.0.6, Bruker Biospin - collection

NMR spectrometers:

Bruker AVANCE III HD 700 MHz

BMRB Entry 36745