BMRB Entry 30498

Name: Heterogeneous-Backbone Mimics of a Designed Disulfide-Rich Protein: Aib turn, beta3 helix, N-methyl hairpin
Published: 2018-11-12

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PDB ID: 6e5j
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30498
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Heterogeneous-Backbone Mimics of a Designed Disulfide-Rich Protein: Aib turn, beta3 helix, N-methyl hairpin PubMed: 30326175

Deposition date: 2018-07-20 Original release date: 2018-11-12

Authors: Cabalteja, C.; Mihalko, D.; Horne, W.

Citation: Cabalteja, C.; Mihalko, D.; Horne, W.. "Heterogeneous-Backbone Foldamer Mimics of a Computationally Designed, Disulfide-Rich Miniprotein" Chembiochem. 20, 103-110 (2019).

Assembly members:
entity_1, polymer, 28 residues, 3328.933 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):
entity_1: NDXCKXLKXRYXGCEXRCDX PRYEXHCX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	177

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 28 residues - 3328.933 Da.

1

ASN

ASP

B3K

CYS

LYS

B3E

LEU

LYS

B3K

ARG

2

TYR

AIB

GLY

CYS

GLU

MVA

ARG

CYS

ASP

DPR

3

PRO

ARG

TYR

GLU

MVA

HIS

CYS

NH2

Samples:

sample_1: DSS 0.2 mM; Designed peptide NC_HEE_D1: Aib turn, beta3 helix, N-methyl hairpin mutant 1.4 mM

sample_conditions_1: ionic strength: 5 mM; pH: 4.0; pressure: 1 atm; temperature: 275 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D TOCSY	sample_1	isotropic	sample_conditions_1
2D NOESY	sample_1	isotropic	sample_conditions_1
2D COSY	sample_1	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - data analysis

ARIA v2.3, Linge, O'Donoghue and Nilges - structure calculation

NMR spectrometers:

Bruker Avance 700 MHz