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PDB ID: 9u2v
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR35032
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 ensemble of synthetic xeno peptide P2
Published: 2026-04-01

Title:

Solution NMR ensemble of synthetic xeno peptide P2

Deposition date:

2026-01-30

Original release date:

2026-04-01

Authors:

Brown, S.; Kalvoda, T.; Krystufek, R.; Kormanik, J.; Makarov, M.; Verner, V.; Hexnerova, R.; Srb, P.; Andris, E.; Bednarova, L.; Pazderkova, M.; Lepsik, M.; Rezac, J.; Konvalinka, J.; Veverka, V.; Rulisek, L.; Freeland, S.; Hlouchova, K.

Citation:

Citation: Brown, S.; Kalvoda, T.; Krystufek, R.; Kormanik, J.; Makarov, M.; Verner, V.; Hexnerova, R.; Srb, P.; Andris, E.; Bednarova, L.; Pazderkova, M.; Lepsik, M.; Rezac, J.; Konvalinka, J.; Veverka, V.; Rulisek, L.; Freeland, S.; Hlouchova, K.. "Xeno amino acid alphabets form peptides with familiar secondary structure" .

Assembly members:

Assembly members:
entity_1, polymer, 27 residues, 3462.100 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XXGVXEEXEEVGMEGXGLEE XLEEEEX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	130

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 27 residues - 3462.100 Da.

1

ACE

7C9

GLY

NVA

WEH

CGU

7C9

CGU

2

NVA

GLY

MSE

CGU

GLY

WEH

GLY

NLE

CGU

3

WEH

NLE

CGU

A1J0G

A1J16

Samples:

sample_1: Synthetic xeno peptide P2 1.5 mM; PBS 10 mM

sample_conditions_1: ionic strength: 10 mM; pH: 7.4; pressure: 1 atm; temperature: 298.15 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

Software:

Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMRFAM-SPARKY, Lee, Tonelli, and Markley - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE 850 MHz

BMRB Entry 35032